3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C23H22N4O4 — CID 18568390

IUPAC3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C23H22N4O4/c1-26-14-18(21(28)24-12-15-8-10-17(31-2)11-9-15)19-20(26)22(29)27(23(30)25-19)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyAWKTZBTUCXDCAE-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.02
Rot. Bonds6

About 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 18568390) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID18568390
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1
InChIInChI=1S/C23H22N4O4/c1-26-14-18(21(28)24-12-15-8-10-17(31-2)11-9-15)19-20(26)22(29)27(23(30)25-19)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyAWKTZBTUCXDCAE-UHFFFAOYSA-N
XLogP2.02
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-methyl-2,4-dioxo-N-(2-phenylethyl)-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231269
3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231425
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369228
3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369245
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369243
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-[(4-methoxyphenyl)methyl]-1-methylindole-3-carboxamide
CID 9208154
N-benzyl-2-[(4-methoxyphenyl)methyl]-3-oxo-4-phenyl-5H-pyrido[4,3-b]indole-1-carboxamide
CID 175532079
3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231385
ethyl 1-(3-benzyl-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carbonyl)piperidine-4-carboxylate
CID 41231447

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 18568390) is 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccc(CNC(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)cc1.
What is the InChIKey of 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is AWKTZBTUCXDCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-26-14-18(21(28)24-12-15-8-10-17(31-2)11-9-15)19-20(26)22(29)27(23(30)25-19)13-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 18568390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).