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

C22H19N5O5 — CID 41231385

IUPAC3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H19N5O5/c1-13-8-9-15(27(31)32)10-17(13)23-20(28)16-12-25(2)19-18(16)24-22(30)26(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyOFFSIWGLFKHHEX-UHFFFAOYSA-N
MW433.42 g/mol
LogP2.55
Rot. Bonds5

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

3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 41231385) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID41231385
Molecular FormulaC22H19N5O5
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H19N5O5/c1-13-8-9-15(27(31)32)10-17(13)23-20(28)16-12-25(2)19-18(16)24-22(30)26(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,28)(H,24,30)
InChIKeyOFFSIWGLFKHHEX-UHFFFAOYSA-N
XLogP2.55
TPSA132.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-(2,5-dimethoxyphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231363
3-[(2-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121026849
1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7598660
1-[(4-fluorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7597772
3-benzyl-N-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41231425
N-(2-methyl-5-nitrophenyl)-1-[(4-methylphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996009
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487
1-benzyl-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17478737
2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
6-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 66497751

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 41231385) is 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is OFFSIWGLFKHHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O5/c1-13-8-9-15(27(31)32)10-17(13)23-20(28)16-12-25(2)19-18(16)24-22(30)26(21(19)29)11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,23,28)(H,24,30).
What are the key properties of 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 433.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-N-(2-methyl-5-nitrophenyl)-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 41231385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).