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

C21H24FN3O4S — CID 174202770

IUPAC2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1F
InChIInChI=1S/C21H24FN3O4S/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)/b12-11+
InChIKeyFBXUSEVRORBHKF-VAWYXSNFSA-N
MW433.51 g/mol
LogP3.74
Rot. Bonds7

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

2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (PubChem CID 174202770) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
PubChem CID174202770
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1F
InChIInChI=1S/C21H24FN3O4S/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)/b12-11+
InChIKeyFBXUSEVRORBHKF-VAWYXSNFSA-N
XLogP3.74
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-4-(2-methylphenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174204684
4-(2-chlorophenoxy)-2-cyclopentyl-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174203934
2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174205429
2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174201609
4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174163493
2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 170718098
2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174204607
2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174201237
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
2-cyclopentyl-4-methyl-N-(4-methylsulfonylbut-3-en-2-yl)-6-phenoxypyrimidine-5-carboxamide
CID 174201561
2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 170717916
2-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718296

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide (CID 174202770) is 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1cnc(C2CCCC2)nc1Oc1ccccc1F.
What is the InChIKey of 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
The InChIKey is FBXUSEVRORBHKF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24FN3O4S/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)/b12-11+.
What are the key properties of 2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide?
2-cyclopentyl-4-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.74, 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-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 174202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).