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

C19H18ClN5O — CID 135866778

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

2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866778) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135866778
• Molecular Formula: C19H18ClN5O
• Molecular Weight: 367.84 g/mol
• Exact Mass: 367.12
• IUPAC Name: 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Cl)nc2)C3)cc1
• InChI: InChI=1S/C19H18ClN5O/c20-17-6-1-12(9-22-17)10-25-8-7-15-16(11-25)23-18(24-19(15)26)13-2-4-14(21)5-3-13/h1-6,9H,7-8,10-11,21H2,(H,23,24,26)
• InChIKey: CINTYIOQVKMRPZ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 87.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.84
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866778) is 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Cl)nc2)C3)cc1.

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

The InChIKey is CINTYIOQVKMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c20-17-6-1-12(9-22-17)10-25-8-7-15-16(11-25)23-18(24-19(15)26)13-2-4-14(21)5-3-13/h1-6,9H,7-8,10-11,21H2,(H,23,24,26).

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

2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 367.84 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminophenyl)-7-[(6-chloro-3-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).