4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C13H11F3N2O — CID 135966488

IUPAC4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C13H11F3N2O/c1-7-8(2)17-11(18-12(7)19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyATBLYBPJWCJGHN-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.07
Rot. Bonds1

About 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 135966488) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID135966488
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C13H11F3N2O/c1-7-8(2)17-11(18-12(7)19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19)
InChIKeyATBLYBPJWCJGHN-UHFFFAOYSA-N
XLogP3.07
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-5-[3-(trifluoromethyl)phenoxy]-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545032
2-(4-ethylsulfanylphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136673830
methyl 5-hydroxy-6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxylate
CID 135425165
2-(4-fluoro-3-methoxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 136938664
8-methoxy-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135513721
5-chloro-2-(4-fluorophenyl)-4-methyl-1H-pyrimidin-6-one
CID 136740674
6-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091914
4,5-dimethyl-2-(2,4,5-trimethylphenyl)-1H-pyrimidin-6-one
CID 136774583
2-(3-fluoro-5-hydroxyphenyl)-4,5-dimethyl-1H-pyrimidin-6-one
CID 137000727
2-[6-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137268895
4-pyridin-4-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 139891889
7-(1-adamantylimino)-6-methyl-2-[4-(trifluoromethyl)phenyl]-5,6-dihydro-3H-cyclopenta[d]pyrimidin-4-one
CID 137099715

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 135966488) is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is ATBLYBPJWCJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-7-8(2)17-11(18-12(7)19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,1-2H3,(H,17,18,19).
What are the key properties of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 268.24 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135966488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).