6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

C14H9ClFN3O — CID 22482176

IUPAC6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)ncc2ncn1Cc1cccc(F)c1
InChIInChI=1S/C14H9ClFN3O/c15-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-2-1-3-10(16)4-9/h1-6,8H,7H2
InChIKeyPMVJWVQJCOQBMV-UHFFFAOYSA-N
MW289.70 g/mol
LogP2.63
Rot. Bonds2

About 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one

6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 22482176) has the molecular formula C14H9ClFN3O and a molecular weight of 289.70 g/mol. Its IUPAC name is 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID22482176
Molecular FormulaC14H9ClFN3O
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1c2cc(Cl)ncc2ncn1Cc1cccc(F)c1
InChIInChI=1S/C14H9ClFN3O/c15-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-2-1-3-10(16)4-9/h1-6,8H,7H2
InChIKeyPMVJWVQJCOQBMV-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one (CID 22482176) is 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is O=c1c2cc(Cl)ncc2ncn1Cc1cccc(F)c1.
What is the InChIKey of 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PMVJWVQJCOQBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O/c15-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-2-1-3-10(16)4-9/h1-6,8H,7H2.
What are the key properties of 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one?
6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 289.70 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-fluorophenyl)methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 22482176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).