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

C23H21ClN6O — CID 135943473

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

2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135943473) has the molecular formula C23H21ClN6O and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135943473
• Molecular Formula: C23H21ClN6O
• Molecular Weight: 432.92 g/mol
• Exact Mass: 432.15
• IUPAC Name: 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2[nH]c(-c4ccccc4)nc2Cl)CC3)cc1
• InChI: InChI=1S/C23H21ClN6O/c24-20-19(27-21(28-20)14-4-2-1-3-5-14)13-30-11-10-18-17(12-30)23(31)29-22(26-18)15-6-8-16(25)9-7-15/h1-9H,10-13,25H2,(H,27,28)(H,26,29,31)
• InChIKey: BEOPIQZACNCIKK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 103.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.92
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135943473) is 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2[nH]c(-c4ccccc4)nc2Cl)CC3)cc1.

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

The InChIKey is BEOPIQZACNCIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O/c24-20-19(27-21(28-20)14-4-2-1-3-5-14)13-30-11-10-18-17(12-30)23(31)29-22(26-18)15-6-8-16(25)9-7-15/h1-9H,10-13,25H2,(H,27,28)(H,26,29,31).

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

2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 432.92 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135943473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).