3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one

C8H9F3N2O2 — CID 171756469

IUPAC3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one
SMILESCC(C)n1cncc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H9F3N2O2/c1-5(2)13-4-12-3-6(7(13)14)15-8(9,10)11/h3-5H,1-2H3
InChIKeyMPFVTMUUMZMUKY-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.72
Rot. Bonds2

About 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one

3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one (PubChem CID 171756469) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one
PubChem CID171756469
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one
SMILESCC(C)n1cncc(OC(F)(F)F)c1=O
InChIInChI=1S/C8H9F3N2O2/c1-5(2)13-4-12-3-6(7(13)14)15-8(9,10)11/h3-5H,1-2H3
InChIKeyMPFVTMUUMZMUKY-UHFFFAOYSA-N
XLogP1.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one?
The IUPAC name of 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one (CID 171756469) is 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one.
What is the SMILES notation for 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one?
The canonical SMILES for 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one is CC(C)n1cncc(OC(F)(F)F)c1=O.
What is the InChIKey of 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one?
The InChIKey is MPFVTMUUMZMUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(2)13-4-12-3-6(7(13)14)15-8(9,10)11/h3-5H,1-2H3.
What are the key properties of 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one?
3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one has a molecular weight of 222.17 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(trifluoromethoxy)pyrimidin-4-one is sourced from PubChem (CID 171756469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).