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

C21H18F4N4O — CID 135916302

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

6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135916302) has the molecular formula C21H18F4N4O and a molecular weight of 418.39 g/mol. Its IUPAC name is 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 135916302
• Molecular Formula: C21H18F4N4O
• Molecular Weight: 418.39 g/mol
• Exact Mass: 418.14
• IUPAC Name: 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccnc(F)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
• InChI: InChI=1S/C21H18F4N4O/c1-12-6-8-26-18(22)15(12)10-29-9-7-17-16(11-29)20(30)28-19(27-17)13-2-4-14(5-3-13)21(23,24)25/h2-6,8H,7,9-11H2,1H3,(H,27,28,30)
• InChIKey: VEIZFFKEIDDBBA-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.39
LogP ≤ 5	3.86
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-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135916302) is 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccnc(F)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.

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

The InChIKey is VEIZFFKEIDDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O/c1-12-6-8-26-18(22)15(12)10-29-9-7-17-16(11-29)20(30)28-19(27-17)13-2-4-14(5-3-13)21(23,24)25/h2-6,8H,7,9-11H2,1H3,(H,27,28,30).

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

6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 418.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).