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

C24H22N4OS — CID 135942895

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

2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942895) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942895
• Molecular Formula: C24H22N4OS
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.15
• IUPAC Name: 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(-c4ccccc4)s2)CC3)cc1
• InChI: InChI=1S/C24H22N4OS/c25-18-8-6-17(7-9-18)23-26-21-12-13-28(15-20(21)24(29)27-23)14-19-10-11-22(30-19)16-4-2-1-3-5-16/h1-11H,12-15,25H2,(H,26,27,29)
• InChIKey: SFMCPIXQWWXOAQ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942895) is 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccc(-c4ccccc4)s2)CC3)cc1.

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

The InChIKey is SFMCPIXQWWXOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c25-18-8-6-17(7-9-18)23-26-21-12-13-28(15-20(21)24(29)27-23)14-19-10-11-22(30-19)16-4-2-1-3-5-16/h1-11H,12-15,25H2,(H,26,27,29).

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

2-(4-aminophenyl)-6-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.53 g/mol, XLogP of 4.31, 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-[(5-phenylthiophen-2-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).