4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one

C13H12ClFN2O — CID 136955703

IUPAC4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C13H12ClFN2O/c1-7(2)13-16-11(6-12(18)17-13)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18)
InChIKeyFMIGBXRNVPXCEK-UHFFFAOYSA-N
MW266.70 g/mol
LogP3.35
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136955703) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136955703
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1
InChIInChI=1S/C13H12ClFN2O/c1-7(2)13-16-11(6-12(18)17-13)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18)
InChIKeyFMIGBXRNVPXCEK-UHFFFAOYSA-N
XLogP3.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-4-fluorophenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137025470
4-(5-fluoro-2-methoxyphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136769281
4-(2-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136883194
4-(2-chloro-4-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136769977
4-(2-methoxyphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136691878
4-(2,6-difluoro-3-methylphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136769942
4-(4-fluoro-3-methylphenyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136955436
4-[2-(2-methoxyethoxy)phenyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136770106
2-(2-chloro-4-fluorophenyl)-5-propan-2-ylpyrazine
CID 178073316
4-(2-chloro-5-fluorophenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136770507
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
4-(methoxymethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 135506238

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136955703) is 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(-c2ccc(F)cc2Cl)cc(=O)[nH]1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FMIGBXRNVPXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c1-7(2)13-16-11(6-12(18)17-13)9-4-3-8(15)5-10(9)14/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 266.70 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).