6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C7H6ClF3N2O — CID 114581628

IUPAC6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-4-12-5(8)2-6(14)13(4)3-7(9,10)11/h2H,3H2,1H3
InChIKeyVUXOFRMUUIEVEP-UHFFFAOYSA-N
MW226.58 g/mol
LogP1.77
Rot. Bonds1

About 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one

6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 114581628) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.58 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID114581628
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.58 g/mol
Exact Mass226.01
IUPAC Name6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1CC(F)(F)F
InChIInChI=1S/C7H6ClF3N2O/c1-4-12-5(8)2-6(14)13(4)3-7(9,10)11/h2H,3H2,1H3
InChIKeyVUXOFRMUUIEVEP-UHFFFAOYSA-N
XLogP1.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Ethenyl-2-(trifluoromethyl)pyrimidin-4-one
CID 159918283
6-Chloro-2-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
CID 106705726
6-Chloro-2-propan-2-yl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 113604603
6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
CID 114581643
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(difluoromethyl)-2-methylpyrimidin-4-one
CID 114581758
6-Chloro-3-(2,2-difluoroethyl)-2-methylpyrimidin-4-one
CID 114581781
6-Chloro-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114581808
6-Chloro-3-(2-fluoroethyl)-2-methylpyrimidin-4-one
CID 114581875
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-2-methyl-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114581999

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 114581628) is 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is Cc1nc(Cl)cc(=O)n1CC(F)(F)F.
What is the InChIKey of 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is VUXOFRMUUIEVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O/c1-4-12-5(8)2-6(14)13(4)3-7(9,10)11/h2H,3H2,1H3.
What are the key properties of 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 226.58 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 114581628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).