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

C23H22N4O4 — CID 27369245

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

3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 27369245) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 27369245
• Molecular Formula: C23H22N4O4
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.16
• IUPAC Name: 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12
• InChI: InChI=1S/C23H22N4O4/c1-14-9-10-18(31-3)17(11-14)24-21(28)16-13-26(2)20-19(16)25-23(30)27(22(20)29)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,28)(H,25,30)
• InChIKey: SWZPHSVNFUXSAA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 27369245) is 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccc(C)cc1NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12.

What is the InChIKey of 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is SWZPHSVNFUXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-9-10-18(31-3)17(11-14)24-21(28)16-13-26(2)20-19(16)25-23(30)27(22(20)29)12-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,28)(H,25,30).

What are the key properties of 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?

3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-(2-methoxy-5-methylphenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 27369245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).