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

C17H14ClFN6O — CID 135944551

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

6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944551) has the molecular formula C17H14ClFN6O and a molecular weight of 372.79 g/mol. Its IUPAC name is 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944551
• Molecular Formula: C17H14ClFN6O
• Molecular Weight: 372.79 g/mol
• Exact Mass: 372.09
• IUPAC Name: 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1cc(F)cnc1Cl)CC2
• InChI: InChI=1S/C17H14ClFN6O/c18-15-10(3-12(19)6-22-15)7-25-2-1-14-13(8-25)17(26)24-16(23-14)11-4-20-9-21-5-11/h3-6,9H,1-2,7-8H2,(H,23,24,26)
• InChIKey: JPFXXPGKKXXPEU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.79
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944551) is 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cncnc2)nc2c1CN(Cc1cc(F)cnc1Cl)CC2.

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

The InChIKey is JPFXXPGKKXXPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN6O/c18-15-10(3-12(19)6-22-15)7-25-2-1-14-13(8-25)17(26)24-16(23-14)11-4-20-9-21-5-11/h3-6,9H,1-2,7-8H2,(H,23,24,26).

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

6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 372.79 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).