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

C18H16FN5O — CID 135944567

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

6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944567) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135944567
• Molecular Formula: C18H16FN5O
• Molecular Weight: 337.36 g/mol
• Exact Mass: 337.13
• IUPAC Name: 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(-c2cccnc2)nc2c1CN(Cc1cccnc1F)CC2
• InChI: InChI=1S/C18H16FN5O/c19-16-13(4-2-7-21-16)10-24-8-5-15-14(11-24)18(25)23-17(22-15)12-3-1-6-20-9-12/h1-4,6-7,9H,5,8,10-11H2,(H,22,23,25)
• InChIKey: AGXDEQKIFHIFKT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.36
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944567) is 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2cccnc2)nc2c1CN(Cc1cccnc1F)CC2.

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

The InChIKey is AGXDEQKIFHIFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-16-13(4-2-7-21-16)10-24-8-5-15-14(11-24)18(25)23-17(22-15)12-3-1-6-20-9-12/h1-4,6-7,9H,5,8,10-11H2,(H,22,23,25).

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

6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-3-pyridinyl)methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).