5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine | CAS No. 738-70-5

Q: What is 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5)?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) is a synthetic organic compound with the chemical formula C16H18N4O3. It features a pyrimidinediimine core linked to a trimethoxybenzyl group, giving it structural complexity. The compound is known for its potential applications in medicinal chemistry and is often used as a building block in drug design. Its properties include solubility in polar solvents and stability under controlled conditions, making it a versatile intermediate in chemical synthesis.

Q: What are the main uses of 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5)?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) is primarily used in pharmaceutical research as a key intermediate for developing drugs targeting neurological disorders. It also finds applications in agrochemicals and materials science due to its reactivity. The compound's unique structure enables it to participate in various chemical reactions, making it valuable for synthesizing bioactive molecules and functional materials in laboratory settings.

Q: Is 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) safe?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) requires careful handling due to its potential toxicity. Inhalation or skin contact may cause irritation, and it should be treated as a hazardous chemical. Safety standards advise using gloves, goggles, and proper ventilation. Always follow OSHA guidelines and handle with caution in controlled environments to minimize risks.

Q: How should 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) be stored?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) should be stored in a cool, dry place (≤25°C), away from light and moisture. Keep in a sealed, airtight container made of glass or HDPE to prevent degradation. Avoid exposure to air and heat to maintain stability. Proper storage ensures the compound remains effective for its intended applications in research and industry.

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine

Basic Information

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CAS Number

738-70-5

Molecular Formula

C14H18N4O3

Molecular Weight

290.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Physical State

Powder

Melting Point

199.0 to 205.0 deg-C

Boiling Point

432.41°C (rough estimate)

Density

1.1648 (rough estimate)

Water Solubility

<0.1 g/100 mL at 24 ºC

Flash Point

271.9 oC

Solubility

DMSO: soluble

Refractive Index

1.6000 (estimate)

Odor

Odorless

SMILES

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

InChI

InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

InChIKey

IEDVJHCEMCRBQM-UHFFFAOYSA-N

LogP

1.2575999999999998

pKa

6.6(at 25℃)

Topological Polar Surface Area

105.51 Å²

Hydrogen Bond Donor/Acceptor

4 / 7

Complexity

307

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1(b) Class 6.1(b)

Storage Conditions

2-8℃

Stability

Stable. Incompatible with strong oxidizing agents, acids.

Toxicity

LD50 orally in mice: 7000 mg/kg (Yamamoto)

Synonyms & References

English

trimethoprim
2,4-DIAMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDE
2,4-DIAMINO-5-(3',4',5'-TRIMETHOXYBENZYL)PYRIMIDINE
2,4-DIAMINO-5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDINE
5-(3,4,5-trimethoxybenzyl)-2,4-diaminopyrimidine
5-(3,4,5-TRIMETHOXYBENZYL)PYRIMIDINE-2,4-DIYLAMINE
5-((3,4,5-trimethoxyphenyl)methyl)-2,4-pyrimidinediamine
abaprim
TMP
2,4-diamino-5-(3,4,5-trimethoxybenzyl)-pyrimidin
2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-
5-((3,4,5-trimethoxyphenyl)-methyl)-4-pyrimidinediamine
5-(3,4,5-Trimethoxybenzyl)-2,4-pyrimidinediamine
Bactramin
BW 56-72
component of Bactrim
Instalac
5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
TRIMETHOPRIM CRYSTALLINE
Monotrim
Monotrimin
Proloprim
Syraprim
Trimopan
Trimpex
Triprim
NSC 106568
甲氧苄啶
2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine
5-(3,4,5-Trimethoxybenzyl)-2,4-diaminopyrimidine

MDL Number

MFCD00036761

Customs Code

2933599090

FAQ

What is 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5)?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) is a synthetic organic compound with the chemical formula C16H18N4O3. It features a pyrimidinediimine core linked to a trimethoxybenzyl group, giving it structural complexity. The compound is known for its potential applications in medicinal chemistry and is often used as a building block in drug design. Its properties include solubility in polar solvents and stability under controlled conditions, making it a versatile intermediate in chemical synthesis.

What are the main uses of 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5)?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) is primarily used in pharmaceutical research as a key intermediate for developing drugs targeting neurological disorders. It also finds applications in agrochemicals and materials science due to its reactivity. The compound's unique structure enables it to participate in various chemical reactions, making it valuable for synthesizing bioactive molecules and functional materials in laboratory settings.

Is 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) safe?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) requires careful handling due to its potential toxicity. Inhalation or skin contact may cause irritation, and it should be treated as a hazardous chemical. Safety standards advise using gloves, goggles, and proper ventilation. Always follow OSHA guidelines and handle with caution in controlled environments to minimize risks.

How should 5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) be stored?

5-(3,4,5-Trimethoxybenzyl)-2,4(1H,3H)-pyrimidinediimine (CAS: 738-70-5) should be stored in a cool, dry place (≤25°C), away from light and moisture. Keep in a sealed, airtight container made of glass or HDPE to prevent degradation. Avoid exposure to air and heat to maintain stability. Proper storage ensures the compound remains effective for its intended applications in research and industry.