2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C14H13ClFN3O — CID 136941470

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1CCNC2
InChIInChI=1S/C14H13ClFN3O/c15-11-6-9(16)2-1-8(11)5-13-18-12-7-17-4-3-10(12)14(20)19-13/h1-2,6,17H,3-5,7H2,(H,18,19,20)
InChIKeyNJTXGLCEEQLZHO-UHFFFAOYSA-N
MW293.73 g/mol
LogP1.80
Rot. Bonds2

About 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941470) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941470
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1CCNC2
InChIInChI=1S/C14H13ClFN3O/c15-11-6-9(16)2-1-8(11)5-13-18-12-7-17-4-3-10(12)14(20)19-13/h1-2,6,17H,3-5,7H2,(H,18,19,20)
InChIKeyNJTXGLCEEQLZHO-UHFFFAOYSA-N
XLogP1.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-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 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941470) is 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1CCNC2.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NJTXGLCEEQLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-11-6-9(16)2-1-8(11)5-13-18-12-7-17-4-3-10(12)14(20)19-13/h1-2,6,17H,3-5,7H2,(H,18,19,20).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 293.73 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).