5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one

C21H16F3N3O4S — CID 134202055

IUPAC5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
SMILESC#CCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIInChI=1S/C21H16F3N3O4S/c1-3-9-31-16-6-4-5-14(10-16)12-27-13-15(7-8-19(27)28)17-11-18(21(22,23)24)26-20(25-17)32(2,29)30/h1,4-8,10-11,13H,9,12H2,2H3
InChIKeyZUDGLOIXIUGNKU-UHFFFAOYSA-N
MW463.44 g/mol
LogP2.79
Rot. Bonds6

About 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one

5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one (PubChem CID 134202055) has the molecular formula C21H16F3N3O4S and a molecular weight of 463.44 g/mol. Its IUPAC name is 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
PubChem CID134202055
Molecular FormulaC21H16F3N3O4S
Molecular Weight463.44 g/mol
Exact Mass463.08
IUPAC Name5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
SMILESC#CCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIInChI=1S/C21H16F3N3O4S/c1-3-9-31-16-6-4-5-14(10-16)12-27-13-15(7-8-19(27)28)17-11-18(21(22,23)24)26-20(25-17)32(2,29)30/h1,4-8,10-11,13H,9,12H2,2H3
InChIKeyZUDGLOIXIUGNKU-UHFFFAOYSA-N
XLogP2.79
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?
The IUPAC name of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one (CID 134202055) is 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one is C#CCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1.
What is the InChIKey of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?
The InChIKey is ZUDGLOIXIUGNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4S/c1-3-9-31-16-6-4-5-14(10-16)12-27-13-15(7-8-19(27)28)17-11-18(21(22,23)24)26-20(25-17)32(2,29)30/h1,4-8,10-11,13H,9,12H2,2H3.
What are the key properties of 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one?
5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one has a molecular weight of 463.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one is sourced from PubChem (CID 134202055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).