4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

C8H5F3N4O2 — CID 66583084

IUPAC4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccnc(C(F)(F)F)n2)noc1=O
InChIInChI=1S/C8H5F3N4O2/c1-15-5(14-17-7(15)16)4-2-3-12-6(13-4)8(9,10)11/h2-3H,1H3
InChIKeyUKKIGYDLMRDPKP-UHFFFAOYSA-N
MW246.15 g/mol
LogP0.85
Rot. Bonds1

About 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 66583084) has the molecular formula C8H5F3N4O2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID66583084
Molecular FormulaC8H5F3N4O2
Molecular Weight246.15 g/mol
Exact Mass246.04
IUPAC Name4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccnc(C(F)(F)F)n2)noc1=O
InChIInChI=1S/C8H5F3N4O2/c1-15-5(14-17-7(15)16)4-2-3-12-6(13-4)8(9,10)11/h2-3H,1H3
InChIKeyUKKIGYDLMRDPKP-UHFFFAOYSA-N
XLogP0.85
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (CID 66583084) is 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is Cn1c(-c2ccnc(C(F)(F)F)n2)noc1=O.
What is the InChIKey of 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is UKKIGYDLMRDPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c1-15-5(14-17-7(15)16)4-2-3-12-6(13-4)8(9,10)11/h2-3H,1H3.
What are the key properties of 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 246.15 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66583084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).