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

C20H18ClFN4O — CID 135918618

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

2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918618) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135918618
• Molecular Formula: C20H18ClFN4O
• Molecular Weight: 384.84 g/mol
• Exact Mass: 384.12
• IUPAC Name: 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccc(Cl)c2F)CC3)cc1
• InChI: InChI=1S/C20H18ClFN4O/c21-16-3-1-2-13(18(16)22)10-26-9-8-17-15(11-26)20(27)25-19(24-17)12-4-6-14(23)7-5-12/h1-7H,8-11,23H2,(H,24,25,27)
• InChIKey: TVOFGNHGEUVKTJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 75.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.84
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918618) is 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2cccc(Cl)c2F)CC3)cc1.

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

The InChIKey is TVOFGNHGEUVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-3-1-2-13(18(16)22)10-26-9-8-17-15(11-26)20(27)25-19(24-17)12-4-6-14(23)7-5-12/h1-7H,8-11,23H2,(H,24,25,27).

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

2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 384.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).