5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

C21H29N3O4S — CID 160777086

IUPAC5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCc1c(CS(=O)(=O)C(C)C)nc(OC2CCCC2)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)29(26,27)12-18-15(4)19(16-10-14(3)20(25)24(5)11-16)23-21(22-18)28-17-8-6-7-9-17/h10-11,13,17H,6-9,12H2,1-5H3
InChIKeySABYXGCXADYRBJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.10
Rot. Bonds6

About 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one

5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (PubChem CID 160777086) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
PubChem CID160777086
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one
SMILESCc1c(CS(=O)(=O)C(C)C)nc(OC2CCCC2)nc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C21H29N3O4S/c1-13(2)29(26,27)12-18-15(4)19(16-10-14(3)20(25)24(5)11-16)23-21(22-18)28-17-8-6-7-9-17/h10-11,13,17H,6-9,12H2,1-5H3
InChIKeySABYXGCXADYRBJ-UHFFFAOYSA-N
XLogP3.10
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-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 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one (CID 160777086) is 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is Cc1c(CS(=O)(=O)C(C)C)nc(OC2CCCC2)nc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is SABYXGCXADYRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-13(2)29(26,27)12-18-15(4)19(16-10-14(3)20(25)24(5)11-16)23-21(22-18)28-17-8-6-7-9-17/h10-11,13,17H,6-9,12H2,1-5H3.
What are the key properties of 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one?
5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 419.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopentyloxy-5-methyl-6-(propan-2-ylsulfonylmethyl)pyrimidin-4-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 160777086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).