4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one

C6H4ClF3N2O — CID 156546090

IUPAC4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H4ClF3N2O/c7-4-1-3(2-6(8,9)10)11-5(13)12-4/h1H,2H2,(H,11,12,13)
InChIKeyIFPQJROHEYYYEK-UHFFFAOYSA-N
MW212.56 g/mol
LogP1.53
Rot. Bonds1

About 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one

4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one (PubChem CID 156546090) has the molecular formula C6H4ClF3N2O and a molecular weight of 212.56 g/mol. Its IUPAC name is 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one
PubChem CID156546090
Molecular FormulaC6H4ClF3N2O
Molecular Weight212.56 g/mol
Exact Mass212.00
IUPAC Name4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(CC(F)(F)F)[nH]1
InChIInChI=1S/C6H4ClF3N2O/c7-4-1-3(2-6(8,9)10)11-5(13)12-4/h1H,2H2,(H,11,12,13)
InChIKeyIFPQJROHEYYYEK-UHFFFAOYSA-N
XLogP1.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one (CID 156546090) is 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one is O=c1nc(Cl)cc(CC(F)(F)F)[nH]1.
What is the InChIKey of 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one?
The InChIKey is IFPQJROHEYYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O/c7-4-1-3(2-6(8,9)10)11-5(13)12-4/h1H,2H2,(H,11,12,13).
What are the key properties of 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one?
4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one has a molecular weight of 212.56 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,2,2-trifluoroethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 156546090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).