4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide

C21H24ClN3O4S — CID 174203934

IUPAC4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-14(11-12-30(2,27)28)24-20(26)16-13-23-19(15-7-3-4-8-15)25-21(16)29-18-10-6-5-9-17(18)22/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyXMWZJLBBGPXYOM-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.26
Rot. Bonds7

About 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide

4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (PubChem CID 174203934) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
PubChem CID174203934
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O4S/c1-14(11-12-30(2,27)28)24-20(26)16-13-23-19(15-7-3-4-8-15)25-21(16)29-18-10-6-5-9-17(18)22/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,24,26)
InChIKeyXMWZJLBBGPXYOM-UHFFFAOYSA-N
XLogP4.26
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (CID 174203934) is 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is CC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The InChIKey is XMWZJLBBGPXYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-14(11-12-30(2,27)28)24-20(26)16-13-23-19(15-7-3-4-8-15)25-21(16)29-18-10-6-5-9-17(18)22/h5-6,9-15H,3-4,7-8H2,1-2H3,(H,24,26).
What are the key properties of 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 174203934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).