2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

C21H23N3O2S — CID 170717916

IUPAC2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/SC1CC1)NC(=O)c1cnc(C2CC2)nc1Oc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-14(11-12-27-17-9-10-17)23-20(25)18-13-22-19(15-7-8-15)24-21(18)26-16-5-3-2-4-6-16/h2-6,11-15,17H,7-10H2,1H3,(H,23,25)/b12-11+
InChIKeyFEEGRGNNEXUCIC-VAWYXSNFSA-N
MW381.50 g/mol
LogP4.67
Rot. Bonds8

About 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide

2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (PubChem CID 170717916) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
PubChem CID170717916
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
SMILESCC(/C=C/SC1CC1)NC(=O)c1cnc(C2CC2)nc1Oc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-14(11-12-27-17-9-10-17)23-20(25)18-13-22-19(15-7-8-15)24-21(18)26-16-5-3-2-4-6-16/h2-6,11-15,17H,7-10H2,1H3,(H,23,25)/b12-11+
InChIKeyFEEGRGNNEXUCIC-VAWYXSNFSA-N
XLogP4.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,3S)-3-methylcyclopentyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174204607
2-cyclopentyl-4-(3-fluorophenoxy)-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174205429
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-(2-fluorophenoxy)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174202770
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
2-cyclopentyl-N-[(E)-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718296
2-cyclopentyl-4-cyclopentyloxy-N-(4-methylsulfonylbut-3-en-2-yl)pyrimidine-5-carboxamide
CID 174201609
2-cyclopentyl-4-methyl-N-(4-methylsulfonylbut-3-en-2-yl)-6-phenoxypyrimidine-5-carboxamide
CID 174201561
2-(azetidin-1-yl)-N-[(E)-1-cyclopropyl-3-methylsulfanylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718291
2-cyclopropyl-4-[(1R,2R)-2-fluorocyclohexyl]oxy-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 170718098
2-cyclopropyl-4-[(1R)-2,2-difluorocyclopentyl]oxy-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174201237

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide (CID 170717916) is 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is CC(/C=C/SC1CC1)NC(=O)c1cnc(C2CC2)nc1Oc1ccccc1.
What is the InChIKey of 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
The InChIKey is FEEGRGNNEXUCIC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14(11-12-27-17-9-10-17)23-20(25)18-13-22-19(15-7-8-15)24-21(18)26-16-5-3-2-4-6-16/h2-6,11-15,17H,7-10H2,1H3,(H,23,25)/b12-11+.
What are the key properties of 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide?
2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(E)-4-cyclopropylsulfanylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide is sourced from PubChem (CID 170717916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).