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

C22H27N3O4S — CID 174204684

IUPAC2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCc1ccccc1Oc1nc(C2CCCC2)ncc1C(=O)NC(C)/C=C/S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S/c1-15-8-4-7-11-19(15)29-22-18(14-23-20(25-22)17-9-5-6-10-17)21(26)24-16(2)12-13-30(3,27)28/h4,7-8,11-14,16-17H,5-6,9-10H2,1-3H3,(H,24,26)/b13-12+
InChIKeyFKFSHICJJDPDOM-OUKQBFOZSA-N
MW429.54 g/mol
LogP3.91
Rot. Bonds7

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

2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 174204684) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID174204684
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCc1ccccc1Oc1nc(C2CCCC2)ncc1C(=O)NC(C)/C=C/S(C)(=O)=O
InChIInChI=1S/C22H27N3O4S/c1-15-8-4-7-11-19(15)29-22-18(14-23-20(25-22)17-9-5-6-10-17)21(26)24-16(2)12-13-30(3,27)28/h4,7-8,11-14,16-17H,5-6,9-10H2,1-3H3,(H,24,26)/b13-12+
InChIKeyFKFSHICJJDPDOM-OUKQBFOZSA-N
XLogP3.91
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 174204684) is 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is Cc1ccccc1Oc1nc(C2CCCC2)ncc1C(=O)NC(C)/C=C/S(C)(=O)=O.
What is the InChIKey of 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is FKFSHICJJDPDOM-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-8-4-7-11-19(15)29-22-18(14-23-20(25-22)17-9-5-6-10-17)21(26)24-16(2)12-13-30(3,27)28/h4,7-8,11-14,16-17H,5-6,9-10H2,1-3H3,(H,24,26)/b13-12+.
What are the key properties of 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174204684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).