2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H9F3N2O — CID 135406355

IUPAC2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H9F3N2O/c1-7-2-4-8(5-3-7)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18)
InChIKeyPHBHYRFMODWSAR-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.76
Rot. Bonds1

About 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135406355) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135406355
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H9F3N2O/c1-7-2-4-8(5-3-7)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18)
InChIKeyPHBHYRFMODWSAR-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-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135406355) is 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1ccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is PHBHYRFMODWSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c1-7-2-4-8(5-3-7)11-16-9(12(13,14)15)6-10(18)17-11/h2-6H,1H3,(H,16,17,18).
What are the key properties of 2-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-methylphenyl)-4-(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-(4-methylphenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135406355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).