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

C27H27N5OS — CID 135945713

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

2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945713) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135945713
• Molecular Formula: C27H27N5OS
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCSc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)[nH]c(=O)c4C3)cn2)cc1
• InChI: InChI=1S/C27H27N5OS/c1-2-34-22-10-6-19(7-11-22)24-12-3-18(15-29-24)16-32-14-13-25-23(17-32)27(33)31-26(30-25)20-4-8-21(28)9-5-20/h3-12,15H,2,13-14,16-17,28H2,1H3,(H,30,31,33)
• InChIKey: VYGNCTNPBVRHKK-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.75
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-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945713) is 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCSc1ccc(-c2ccc(CN3CCc4nc(-c5ccc(N)cc5)[nH]c(=O)c4C3)cn2)cc1.

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

The InChIKey is VYGNCTNPBVRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-2-34-22-10-6-19(7-11-22)24-12-3-18(15-29-24)16-32-14-13-25-23(17-32)27(33)31-26(30-25)20-4-8-21(28)9-5-20/h3-12,15H,2,13-14,16-17,28H2,1H3,(H,30,31,33).

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

2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 469.61 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).