2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile

C14H12F3N3O — CID 137332229

IUPAC2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)C=CN(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)13(6-8-18)7-9-20(12(21)19-13)10-11-4-2-1-3-5-11/h1-5,7,9H,6,10H2,(H,19,21)
InChIKeyZGPSDSDQAZISJP-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.94
Rot. Bonds3

About 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile

2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile (PubChem CID 137332229) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile
PubChem CID137332229
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)C=CN(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C14H12F3N3O/c15-14(16,17)13(6-8-18)7-9-20(12(21)19-13)10-11-4-2-1-3-5-11/h1-5,7,9H,6,10H2,(H,19,21)
InChIKeyZGPSDSDQAZISJP-UHFFFAOYSA-N
XLogP2.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile (CID 137332229) is 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile is N#CCC1(C(F)(F)F)C=CN(Cc2ccccc2)C(=O)N1.
What is the InChIKey of 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile?
The InChIKey is ZGPSDSDQAZISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-14(16,17)13(6-8-18)7-9-20(12(21)19-13)10-11-4-2-1-3-5-11/h1-5,7,9H,6,10H2,(H,19,21).
What are the key properties of 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile?
2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile has a molecular weight of 295.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-2-oxo-6-(trifluoromethyl)-1H-pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 137332229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).