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

C16H19ClN4O — CID 135944528

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

6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944528) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944528
• Molecular Formula: C16H19ClN4O
• Molecular Weight: 318.81 g/mol
• Exact Mass: 318.12
• IUPAC Name: 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(Cl)nc1)CC2
• InChI: InChI=1S/C16H19ClN4O/c1-2-3-15-19-13-6-7-21(10-12(13)16(22)20-15)9-11-4-5-14(17)18-8-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20,22)
• InChIKey: PTQBRCXNKMLBTJ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.81
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944528) is 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CN(Cc1ccc(Cl)nc1)CC2.

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

The InChIKey is PTQBRCXNKMLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-3-15-19-13-6-7-21(10-12(13)16(22)20-15)9-11-4-5-14(17)18-8-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20,22).

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

6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 318.81 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6-chloro-3-pyridinyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).