2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C26H27N5O — CID 135861745

About 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861745) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135861745
• Molecular Formula: C26H27N5O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1cc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C26H27N5O/c1-17-14-20(18(2)31(17)22-6-4-3-5-7-22)15-30-13-12-24-23(16-30)26(32)29-25(28-24)19-8-10-21(27)11-9-19/h3-11,14H,12-13,15-16,27H2,1-2H3,(H,28,29,32)
• InChIKey: SIKKKMMJEUDQOV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 79.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861745) is 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)c(C)n1-c1ccccc1.

What is the InChIKey of 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is SIKKKMMJEUDQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-17-14-20(18(2)31(17)22-6-4-3-5-7-22)15-30-13-12-24-23(16-30)26(32)29-25(28-24)19-8-10-21(27)11-9-19/h3-11,14H,12-13,15-16,27H2,1-2H3,(H,28,29,32).

What are the key properties of 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 425.54 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).