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

C7H7F3N2O — CID 126857542

IUPAC6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CC(F)(F)F)cn1
InChIInChI=1S/C7H7F3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3
InChIKeyPAUQUQAKURABHB-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.11
Rot. Bonds1

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

6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 126857542) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID126857542
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESCc1cc(=O)n(CC(F)(F)F)cn1
InChIInChI=1S/C7H7F3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3
InChIKeyPAUQUQAKURABHB-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 126857542) is 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is Cc1cc(=O)n(CC(F)(F)F)cn1.
What is the InChIKey of 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is PAUQUQAKURABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-5-2-6(13)12(4-11-5)3-7(8,9)10/h2,4H,3H2,1H3.
What are the key properties of 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 192.14 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 126857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).