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

C21H17ClN4O4 — CID 27545653

IUPAC3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12
InChIInChI=1S/C21H17ClN4O4/c1-25-11-14(19(27)23-15-5-3-4-6-16(15)30-2)17-18(25)20(28)26(21(29)24-17)13-9-7-12(22)8-10-13/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyABOVRXRZTXDOLN-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.93
Rot. Bonds4

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

3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 27545653) has the molecular formula C21H17ClN4O4 and a molecular weight of 424.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID27545653
Molecular FormulaC21H17ClN4O4
Molecular Weight424.84 g/mol
Exact Mass424.09
IUPAC Name3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12
InChIInChI=1S/C21H17ClN4O4/c1-25-11-14(19(27)23-15-5-3-4-6-16(15)30-2)17-18(25)20(28)26(21(29)24-17)13-9-7-12(22)8-10-13/h3-11H,1-2H3,(H,23,27)(H,24,29)
InChIKeyABOVRXRZTXDOLN-UHFFFAOYSA-N
XLogP2.93
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dichlorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230501
N-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230865
N-(2-ethylphenyl)-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231026
N-(4-fluorophenyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568307
3-(4-chlorophenyl)-N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27651938
3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369245
3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
N-(4-acetylphenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 16820262
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 18568357
5-methyl-3-(4-methylphenyl)-2,4-dioxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231064
3-benzyl-N-(5-chloro-2-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 27369243
N-(2,2-diethoxyethyl)-5-methyl-2,4-dioxo-3-phenyl-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230447

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 27545653) is 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccccc1NC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12.
What is the InChIKey of 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ABOVRXRZTXDOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4/c1-25-11-14(19(27)23-15-5-3-4-6-16(15)30-2)17-18(25)20(28)26(21(29)24-17)13-9-7-12(22)8-10-13/h3-11H,1-2H3,(H,23,27)(H,24,29).
What are the key properties of 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 424.84 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 27545653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).