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

C20H20N4O2S — CID 135942555

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

6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135942555) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135942555
• Molecular Formula: C20H20N4O2S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.13
• IUPAC Name: 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(=O)c1ccc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)s1
• InChI: InChI=1S/C20H20N4O2S/c1-12(25)18-7-6-15(27-18)10-24-9-8-17-16(11-24)20(26)23-19(22-17)13-2-4-14(21)5-3-13/h2-7H,8-11,21H2,1H3,(H,22,23,26)
• InChIKey: KLEJWYMGOGGBKV-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	2.84
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 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135942555) is 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(=O)c1ccc(CN2CCc3nc(-c4ccc(N)cc4)[nH]c(=O)c3C2)s1.

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

The InChIKey is KLEJWYMGOGGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-12(25)18-7-6-15(27-18)10-24-9-8-17-16(11-24)20(26)23-19(22-17)13-2-4-14(21)5-3-13/h2-7H,8-11,21H2,1H3,(H,22,23,26).

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

6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-acetylthiophen-2-yl)methyl]-2-(4-aminophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135942555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).