1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one

C7H7F3N2O — CID 142716489

IUPAC1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCn1cnc(=O)c(CC(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O/c1-12-3-5(2-7(8,9)10)6(13)11-4-12/h3-4H,2H2,1H3
InChIKeyYWKZBIJCTCLIRK-UHFFFAOYSA-N
MW192.14 g/mol
LogP0.89
Rot. Bonds1

About 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one

1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 142716489) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID142716489
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCn1cnc(=O)c(CC(F)(F)F)c1
InChIInChI=1S/C7H7F3N2O/c1-12-3-5(2-7(8,9)10)6(13)11-4-12/h3-4H,2H2,1H3
InChIKeyYWKZBIJCTCLIRK-UHFFFAOYSA-N
XLogP0.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 142716489) is 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one is Cn1cnc(=O)c(CC(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is YWKZBIJCTCLIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-12-3-5(2-7(8,9)10)6(13)11-4-12/h3-4H,2H2,1H3.
What are the key properties of 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one?
1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 192.14 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 142716489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).