6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one

C9H6ClF2N3O — CID 172612097

IUPAC6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(F)F)nc2cnc(Cl)cc2c1=O
InChIInChI=1S/C9H6ClF2N3O/c1-15-8(7(11)12)14-5-3-13-6(10)2-4(5)9(15)16/h2-3,7H,1H3
InChIKeyUFPBAEJXFYHZPT-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.92
Rot. Bonds1

About 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one

6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one (PubChem CID 172612097) has the molecular formula C9H6ClF2N3O and a molecular weight of 245.62 g/mol. Its IUPAC name is 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one
PubChem CID172612097
Molecular FormulaC9H6ClF2N3O
Molecular Weight245.62 g/mol
Exact Mass245.02
IUPAC Name6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one
SMILESCn1c(C(F)F)nc2cnc(Cl)cc2c1=O
InChIInChI=1S/C9H6ClF2N3O/c1-15-8(7(11)12)14-5-3-13-6(10)2-4(5)9(15)16/h2-3,7H,1H3
InChIKeyUFPBAEJXFYHZPT-UHFFFAOYSA-N
XLogP1.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one (CID 172612097) is 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one is Cn1c(C(F)F)nc2cnc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UFPBAEJXFYHZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3O/c1-15-8(7(11)12)14-5-3-13-6(10)2-4(5)9(15)16/h2-3,7H,1H3.
What are the key properties of 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one?
6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one has a molecular weight of 245.62 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(difluoromethyl)-3-methylpyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).