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

C24H24N6O — CID 135946253

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

2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946253) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135946253
• Molecular Formula: C24H24N6O
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20
• IUPAC Name: 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cn1cc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)c(-c2ccccc2)n1
• InChI: InChI=1S/C24H24N6O/c1-29-13-18(22(28-29)16-5-3-2-4-6-16)14-30-12-11-21-20(15-30)24(31)27-23(26-21)17-7-9-19(25)10-8-17/h2-10,13H,11-12,14-15,25H2,1H3,(H,26,27,31)
• InChIKey: WVNFEPZRVNVSTM-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 92.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946253) is 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)c(-c2ccccc2)n1.

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

The InChIKey is WVNFEPZRVNVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-29-13-18(22(28-29)16-5-3-2-4-6-16)14-30-12-11-21-20(15-30)24(31)27-23(26-21)17-7-9-19(25)10-8-17/h2-10,13H,11-12,14-15,25H2,1H3,(H,26,27,31).

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

2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 412.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).