4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile

C9H6F3N3O — CID 170800298

IUPAC4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile
SMILESN#CCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2H2,(H,14,15,16)
InChIKeyOENUFPSNTCQWML-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.72
Rot. Bonds2

About 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile

4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile (PubChem CID 170800298) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile.

Molecular Properties

Compound Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile
PubChem CID170800298
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile
SMILESN#CCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2H2,(H,14,15,16)
InChIKeyOENUFPSNTCQWML-UHFFFAOYSA-N
XLogP1.72
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile?
The IUPAC name of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile (CID 170800298) is 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile.
What is the SMILES notation for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile?
The canonical SMILES for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile is N#CCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile?
The InChIKey is OENUFPSNTCQWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)7-6(3-1-2-4-13)8(16)15-5-14-7/h1,3,5H,2H2,(H,14,15,16).
What are the key properties of 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile?
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile has a molecular weight of 229.16 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enenitrile is sourced from PubChem (CID 170800298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).