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

C12H9F3N2O — CID 14685656

IUPAC5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O/c1-7-6-16-10(17-11(7)18)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyNBHUKFJSKSHHSO-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.76
Rot. Bonds1

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

5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 14685656) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID14685656
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O/c1-7-6-16-10(17-11(7)18)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyNBHUKFJSKSHHSO-UHFFFAOYSA-N
XLogP2.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 14685656) is 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is Cc1cnc(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is NBHUKFJSKSHHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-7-6-16-10(17-11(7)18)8-2-4-9(5-3-8)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 254.21 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 14685656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).