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

C13H11ClFN3O — CID 136941610

IUPAC2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C13H11ClFN3O/c14-9-5-7(1-2-10(9)15)12-17-11-6-16-4-3-8(11)13(19)18-12/h1-2,5,16H,3-4,6H2,(H,17,18,19)
InChIKeyUOCXWSZTGQDFAT-UHFFFAOYSA-N
MW279.70 g/mol
LogP1.88
Rot. Bonds1

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

2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941610) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941610
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C13H11ClFN3O/c14-9-5-7(1-2-10(9)15)12-17-11-6-16-4-3-8(11)13(19)18-12/h1-2,5,16H,3-4,6H2,(H,17,18,19)
InChIKeyUOCXWSZTGQDFAT-UHFFFAOYSA-N
XLogP1.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(5-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136992335
2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941552
2-(4-methoxy-3-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941533
2-(3-fluoro-4-methylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992287
2-(4-fluoro-3-methoxyphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136889800
2-[(2-chloro-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941470
2-(4-propan-2-ylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941403
2-(4-methylsulfanylphenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136673908
2-(3-chloro-4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 136633214
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965778
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136924208
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941610) is 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(F)c(Cl)c2)nc2c1CCNC2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is UOCXWSZTGQDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c14-9-5-7(1-2-10(9)15)12-17-11-6-16-4-3-8(11)13(19)18-12/h1-2,5,16H,3-4,6H2,(H,17,18,19).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 279.70 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).