N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide

Basic Information

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CAS Number

847591-62-2

Molecular Formula

C33H32N4O4

Molecular Weight

548.64 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

895.6±65.0°C at 760 mmHg

Density

1.37

SMILES

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C1CN(C2CN(C(=O)C(N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6

InChI

InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)

InChIKey

HQWTUOLCGKIECB-UHFFFAOYSA-N

LogP

4.2691000000000034

Topological Polar Surface Area

93.19000000000001 Å²

Hydrogen Bond Donor/Acceptor

2 / 8

Complexity

930

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

Synonyms & References

English

CHEMBL2312139
ICG 001
EX-A1745
Q27166797
847591-62-2
CCG-269997
780757-88-2 (ICG001)
NSC-756641
(6S,9AS)-N-BENZYL-6-(4-HYDROXYBENZYL)-8-(NAPHTHALEN-1-YLMETHYL)-4,7-DIOXOHEXAHYDRO-2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE
AKOS015966600
CHEBI:95032
MLS006011197
J-501702
(6S,9aS)-6-(4-Hydroxybenzyl)-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydropyrazino[1,2-a]pyrimidine-1-carboxylic acid N-benzylamide
AS-16543
NSC756641
HB0331
XIB59162
780757-88-2
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE,HEXAHYDRO-6-[(4-HYDROXYPHENYL)METHYL]-8-(1-NAPHTHALENYLMETHYL)-4,7-DIOXO-N-(PHENYLMETHYL)-,(6R,9AR)-REL-
AC-32988
SMR004702966
MFCD12196918
J-501699
ICG-001
CS-0273
ICG001
(6S,9AS)-HEXAHYDRO-6-[(4-HYDROXYPHENYL)METHYL]-8-(1-NAPHTHALENYLMETHYL)-4,7-DIOXO-N-(PHENYLMETHYL)-2H-PYRAZINO[1,2-A]PYRIMIDINE-1(6H)-CARBOXAMIDE
s2662
(6S,9as)-hexahydro-6-((4-hydroxyphenyl)methyl)-8-(1-naphthalenylmethyl)-4,7-dioxo-n-(phenylmethyl)-2h-pyrazino(1,2-a)pyrimidine-1(6h )-carboxamide

MDL Number

MFCD12196918

FAQ

What are the physical and chemical properties of N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide (CAS: 847591-62-2)?

N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide is a crystalline compound with a molecular weight of approximately 542.55 g/mol. It has a high solubility in organic solvents like DMSO and moderate solubility in water. The compound is typically stable under normal conditions but may react under acidic or basic conditions. It is not flammable but can undergo hydrolysis and ring-opening reactions.

How is N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide (CAS: 847591-62-2) typically synthesized?

N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide is synthesized through a multi-step process involving coupling reactions, condensation, and derivatization. Commonly, this involves the use of naphthylmethylamine and benzylamine derivatives, followed by condensation with 4-hydroxybenzaldehyde. The synthesis typically yields a high purity product with good selectivity and moderate to high yield.

What industries use N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide (CAS: 847591-62-2)?

N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide is primarily used in the pharmaceutical industry for its potential as a drug intermediate. It is also explored in the sensor industry for its specific chemical reactivity and can be used in the semiconductor industry for its structural properties.

What precautions should be taken when handling N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide (CAS: 847591-62-2)?

When handling N-Benzyl-6-(4-hydroxybenzyl)-8-(1-naphthylmethyl)-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide, it is important to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Ensure adequate ventilation by working in a fume hood. Spills should be cleaned up with caution using appropriate absorbents. Always refer to the Material Safety Data Sheet (MSDS/SDS) for specific handling and disposal instructions.