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

C25H24N4O2S — CID 135947013

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

2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947013) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135947013
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1cccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)[nH]c(=O)c4C3)s2)c1
• InChI: InChI=1S/C25H24N4O2S/c1-31-19-4-2-3-17(13-19)23-10-9-20(32-23)14-29-12-11-22-21(15-29)25(30)28-24(27-22)16-5-7-18(26)8-6-16/h2-10,13H,11-12,14-15,26H2,1H3,(H,27,28,30)
• InChIKey: ZIOGJQIKCXTQMS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 84.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	4.31
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-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947013) is 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-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-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)[nH]c(=O)c4C3)s2)c1.

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

The InChIKey is ZIOGJQIKCXTQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-31-19-4-2-3-17(13-19)23-10-9-20(32-23)14-29-12-11-22-21(15-29)25(30)28-24(27-22)16-5-7-18(26)8-6-16/h2-10,13H,11-12,14-15,26H2,1H3,(H,27,28,30).

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

2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).