3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole

C16H12F3N3O2S — CID 178173721

IUPAC3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole
SMILESCOc1nc(-c2ccon2)nc(Sc2ccc(C)cc2)c1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-9-3-5-10(6-4-9)25-15-12(16(17,18)19)14(23-2)20-13(21-15)11-7-8-24-22-11/h3-8H,1-2H3
InChIKeyXZVRBCKOEIUYIT-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.62
Rot. Bonds4

About 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole

3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole (PubChem CID 178173721) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole
PubChem CID178173721
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole
SMILESCOc1nc(-c2ccon2)nc(Sc2ccc(C)cc2)c1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2S/c1-9-3-5-10(6-4-9)25-15-12(16(17,18)19)14(23-2)20-13(21-15)11-7-8-24-22-11/h3-8H,1-2H3
InChIKeyXZVRBCKOEIUYIT-UHFFFAOYSA-N
XLogP4.62
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-6-(4-methylphenyl)sulfanyl-2-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrimidine
CID 162358682
4-methoxy-6-(4-methylphenyl)sulfanyl-2-pyridin-4-yl-5-(trifluoromethyl)pyrimidine
CID 162358723
methyl 2-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate
CID 162358709
5-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanylpyrazin-2-amine
CID 66848885
6-methoxy-N-(4-methylphenyl)-2-pyridazin-4-yl-5-(trifluoromethyl)pyrimidin-4-amine
CID 178173716
5-(4-fluoro-3-methoxyphenyl)-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 136531294
2-[2-(dimethylamino)-4-pyridinyl]-6-methoxy-N-(4-methylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 162358743
3-[5-methyl-2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 174420328
5-methyl-3-(1,2-oxazol-3-yl)-1,2,4-oxadiazole
CID 131172474
4,6-dimethoxy-2-(5-methylpyridazin-4-yl)-5-(trifluoromethyl)pyrimidine
CID 178173710
3-[5-(5-fluoro-4-methoxypyrimidin-2-yl)-1H-pyrazol-3-yl]-1,2-oxazole
CID 118962880
6-methoxy-N-(4-methylphenyl)-2-(3-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 162358746

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole?
The IUPAC name of 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole (CID 178173721) is 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole is COc1nc(-c2ccon2)nc(Sc2ccc(C)cc2)c1C(F)(F)F.
What is the InChIKey of 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole?
The InChIKey is XZVRBCKOEIUYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-9-3-5-10(6-4-9)25-15-12(16(17,18)19)14(23-2)20-13(21-15)11-7-8-24-22-11/h3-8H,1-2H3.
What are the key properties of 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole?
3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole has a molecular weight of 367.35 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-6-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 178173721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).