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

C20H29N3O4S — CID 174201609

IUPAC2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1OC1CCCC1
InChIInChI=1S/C20H29N3O4S/c1-14(11-12-28(2,25)26)22-19(24)17-13-21-18(15-7-3-4-8-15)23-20(17)27-16-9-5-6-10-16/h11-16H,3-10H2,1-2H3,(H,22,24)
InChIKeyADGMNLMXGWDXMF-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.13
Rot. Bonds7

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

2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (PubChem CID 174201609) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
PubChem CID174201609
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
SMILESCC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1OC1CCCC1
InChIInChI=1S/C20H29N3O4S/c1-14(11-12-28(2,25)26)22-19(24)17-13-21-18(15-7-3-4-8-15)23-20(17)27-16-9-5-6-10-16/h11-16H,3-10H2,1-2H3,(H,22,24)
InChIKeyADGMNLMXGWDXMF-UHFFFAOYSA-N
XLogP3.13
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide (CID 174201609) is 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is CC(C=CS(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1OC1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
The InChIKey is ADGMNLMXGWDXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-14(11-12-28(2,25)26)22-19(24)17-13-21-18(15-7-3-4-8-15)23-20(17)27-16-9-5-6-10-16/h11-16H,3-10H2,1-2H3,(H,22,24).
What are the key properties of 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide?
2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 174201609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).