2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one

C14H14F2N2O — CID 137012797

IUPAC2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2cccc(C(F)F)c2)n1
InChIInChI=1S/C14H14F2N2O/c1-8(2)11-7-12(19)18-14(17-11)10-5-3-4-9(6-10)13(15)16/h3-8,13H,1-2H3,(H,17,18,19)
InChIKeyKTZGQTZZQZGJKS-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.50
Rot. Bonds3

About 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one

2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137012797) has the molecular formula C14H14F2N2O and a molecular weight of 264.27 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137012797
Molecular FormulaC14H14F2N2O
Molecular Weight264.27 g/mol
Exact Mass264.11
IUPAC Name2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1cc(=O)[nH]c(-c2cccc(C(F)F)c2)n1
InChIInChI=1S/C14H14F2N2O/c1-8(2)11-7-12(19)18-14(17-11)10-5-3-4-9(6-10)13(15)16/h3-8,13H,1-2H3,(H,17,18,19)
InChIKeyKTZGQTZZQZGJKS-UHFFFAOYSA-N
XLogP3.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(difluoromethyl)phenyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 137012814
2-[3-(difluoromethyl)phenyl]-6-propan-2-ylpyrimidin-4-amine
CID 115528416
5-bromo-4-cyclopropyl-2-[3-(difluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 137012840
4-propan-2-yl-2-(1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136877703
4-[1-[4-(2-methylpropyl)phenyl]-2-phenylethyl]-2-phenyl-1H-pyrimidin-6-one
CID 135484630
2-[methoxy(phenyl)methyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136963638
2-[3-(aminomethyl)-2-fluoro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 170716436
4,6-dichloro-2-[3-(difluoromethyl)phenyl]-5-propan-2-ylpyrimidine
CID 115527508
2-(4-bromo-5-chlorothiophen-2-yl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136964601
4,5-bis(4-methylphenyl)-2-(3-propan-2-ylphenyl)-1H-imidazole
CID 59910776
2-(dimethylamino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 135973672
2-(4-fluoroanilino)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136740970

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one (CID 137012797) is 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1cc(=O)[nH]c(-c2cccc(C(F)F)c2)n1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KTZGQTZZQZGJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O/c1-8(2)11-7-12(19)18-14(17-11)10-5-3-4-9(6-10)13(15)16/h3-8,13H,1-2H3,(H,17,18,19).
What are the key properties of 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one?
2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 264.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137012797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).