6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile

C12H6F3N3O — CID 135518108

IUPAC6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H6F3N3O/c13-12(14,15)8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19)
InChIKeyVKKQTSXYVJRSOD-UHFFFAOYSA-N
MW265.19 g/mol
LogP2.33
Rot. Bonds1

About 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile

6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 135518108) has the molecular formula C12H6F3N3O and a molecular weight of 265.19 g/mol. Its IUPAC name is 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID135518108
Molecular FormulaC12H6F3N3O
Molecular Weight265.19 g/mol
Exact Mass265.05
IUPAC Name6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)nc[nH]c1=O
InChIInChI=1S/C12H6F3N3O/c13-12(14,15)8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19)
InChIKeyVKKQTSXYVJRSOD-UHFFFAOYSA-N
XLogP2.33
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile (CID 135518108) is 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)nc[nH]c1=O.
What is the InChIKey of 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is VKKQTSXYVJRSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O/c13-12(14,15)8-3-1-7(2-4-8)10-9(5-16)11(19)18-6-17-10/h1-4,6H,(H,17,18,19).
What are the key properties of 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 265.19 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135518108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).