5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one

C14H10F3N3O3S — CID 134202072

IUPAC5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1cc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)ccc1=O
InChIInChI=1S/C14H10F3N3O3S/c1-3-6-20-8-9(4-5-12(20)21)10-7-11(14(15,16)17)19-13(18-10)24(2,22)23/h1,4-5,7-8H,6H2,2H3
InChIKeyHJMRGBOFNYPCMS-UHFFFAOYSA-N
MW357.31 g/mol
LogP1.36
Rot. Bonds3

About 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one

5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one (PubChem CID 134202072) has the molecular formula C14H10F3N3O3S and a molecular weight of 357.31 g/mol. Its IUPAC name is 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one.

Molecular Properties

Compound Name5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one
PubChem CID134202072
Molecular FormulaC14H10F3N3O3S
Molecular Weight357.31 g/mol
Exact Mass357.04
IUPAC Name5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one
SMILESC#CCn1cc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)ccc1=O
InChIInChI=1S/C14H10F3N3O3S/c1-3-6-20-8-9(4-5-12(20)21)10-7-11(14(15,16)17)19-13(18-10)24(2,22)23/h1,4-5,7-8H,6H2,2H3
InChIKeyHJMRGBOFNYPCMS-UHFFFAOYSA-N
XLogP1.36
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one?
The IUPAC name of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one (CID 134202072) is 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one.
What is the SMILES notation for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one?
The canonical SMILES for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one is C#CCn1cc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)ccc1=O.
What is the InChIKey of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one?
The InChIKey is HJMRGBOFNYPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3S/c1-3-6-20-8-9(4-5-12(20)21)10-7-11(14(15,16)17)19-13(18-10)24(2,22)23/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one?
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one has a molecular weight of 357.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-prop-2-ynylpyridin-2-one is sourced from PubChem (CID 134202072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).