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

C22H20N4O4 — CID 27369228

IUPACN-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c1
InChIInChI=1S/C22H20N4O4/c1-25-13-17(20(27)23-12-14-7-6-10-16(11-14)30-2)18-19(25)21(28)26(22(29)24-18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyTYRKIVOARNEFGL-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.96
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 27369228) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID27369228
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c1
InChIInChI=1S/C22H20N4O4/c1-25-13-17(20(27)23-12-14-7-6-10-16(11-14)30-2)18-19(25)21(28)26(22(29)24-18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,29)
InChIKeyTYRKIVOARNEFGL-UHFFFAOYSA-N
XLogP1.96
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-[(4-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568390
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230447
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
N-[(3-methoxyphenyl)methyl]-6-methyl-7-oxo-1-phenylpyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53100569
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27545653
N-(2,2-diethoxyethyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230978
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
5-methyl-3-phenyl-7-(piperidine-1-carbonyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 18568344
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026
2-iodo-N-[(3-methoxyphenyl)methyl]benzamide
CID 2468432

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 27369228) is N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cccc(CNC(=O)c2cn(C)c3c(=O)n(-c4ccccc4)c(=O)[nH]c23)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is TYRKIVOARNEFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-25-13-17(20(27)23-12-14-7-6-10-16(11-14)30-2)18-19(25)21(28)26(22(29)24-18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,23,27)(H,24,29).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 27369228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).