4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

C21H31N3O3S — CID 174163493

IUPAC4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1C1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-15(12-13-28(2,26)27)23-21(25)18-14-22-20(17-10-6-7-11-17)24-19(18)16-8-4-3-5-9-16/h12-17H,3-11H2,1-2H3,(H,23,25)/b13-12+
InChIKeyOWUWLQPTEANEPM-OUKQBFOZSA-N
MW405.56 g/mol
LogP3.86
Rot. Bonds6

About 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide

4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 174163493) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID174163493
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1C1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-15(12-13-28(2,26)27)23-21(25)18-14-22-20(17-10-6-7-11-17)24-19(18)16-8-4-3-5-9-16/h12-17H,3-11H2,1-2H3,(H,23,25)/b13-12+
InChIKeyOWUWLQPTEANEPM-OUKQBFOZSA-N
XLogP3.86
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 174163493) is 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is OWUWLQPTEANEPM-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15(12-13-28(2,26)27)23-21(25)18-14-22-20(17-10-6-7-11-17)24-19(18)16-8-4-3-5-9-16/h12-17H,3-11H2,1-2H3,(H,23,25)/b13-12+.
What are the key properties of 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).