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

C12H9F3N2O — CID 137079313

IUPAC2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccccc2)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H9F3N2O/c1-7-16-10(8-5-3-2-4-6-8)9(11(18)17-7)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyOVSCLBWDLTWGHY-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.76
Rot. Bonds1

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

2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137079313) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137079313
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccccc2)c(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H9F3N2O/c1-7-16-10(8-5-3-2-4-6-8)9(11(18)17-7)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyOVSCLBWDLTWGHY-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 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137079313) is 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(-c2ccccc2)c(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is OVSCLBWDLTWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-7-16-10(8-5-3-2-4-6-8)9(11(18)17-7)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
2-methyl-4-phenyl-5-(trifluoromethyl)-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 2-methyl-4-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137079313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).