5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one

C16H21N3O3S — CID 118022238

IUPAC5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one
SMILESCCCCc1cnc(S(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C16H21N3O3S/c1-5-6-7-12-9-17-16(23(4,21)22)18-14(12)13-8-11(2)15(20)19(3)10-13/h8-10H,5-7H2,1-4H3
InChIKeyGIHRAFQGFRCVKC-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.90
Rot. Bonds5

About 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one

5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one (PubChem CID 118022238) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one
PubChem CID118022238
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one
SMILESCCCCc1cnc(S(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C16H21N3O3S/c1-5-6-7-12-9-17-16(23(4,21)22)18-14(12)13-8-11(2)15(20)19(3)10-13/h8-10H,5-7H2,1-4H3
InChIKeyGIHRAFQGFRCVKC-UHFFFAOYSA-N
XLogP1.90
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one (CID 118022238) is 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one is CCCCc1cnc(S(C)(=O)=O)nc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one?
The InChIKey is GIHRAFQGFRCVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-6-7-12-9-17-16(23(4,21)22)18-14(12)13-8-11(2)15(20)19(3)10-13/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one?
5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one has a molecular weight of 335.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-butyl-2-methylsulfonylpyrimidin-4-yl)-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118022238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).