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

C12H9F3N2O — CID 90846673

IUPAC2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Cc2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)9-3-1-8(2-4-9)7-10-16-6-5-11(18)17-10/h1-6H,7H2,(H,16,17,18)
InChIKeyYLVQGQVKNXSEOM-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.38
Rot. Bonds2

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

2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (PubChem CID 90846673) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
PubChem CID90846673
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(Cc2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)9-3-1-8(2-4-9)7-10-16-6-5-11(18)17-10/h1-6H,7H2,(H,16,17,18)
InChIKeyYLVQGQVKNXSEOM-UHFFFAOYSA-N
XLogP2.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one (CID 90846673) is 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is O=c1ccnc(Cc2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
The InChIKey is YLVQGQVKNXSEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)9-3-1-8(2-4-9)7-10-16-6-5-11(18)17-10/h1-6H,7H2,(H,16,17,18).
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one?
2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one has a molecular weight of 254.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 90846673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).