4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid

C22H21BrFN3O4S — CID 137394354

IUPAC4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1=C(C2CCC(C(=O)O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C22H21BrFN3O4S/c1-31-22(30)16-17(11-2-4-12(5-3-11)21(28)29)26-19(20-25-8-9-32-20)27-18(16)14-7-6-13(24)10-15(14)23/h6-12,18H,2-5H2,1H3,(H,26,27)(H,28,29)
InChIKeyGHPZGSBWBUATFH-UHFFFAOYSA-N
MW522.40 g/mol
LogP4.45
Rot. Bonds5

About 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid

4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid (PubChem CID 137394354) has the molecular formula C22H21BrFN3O4S and a molecular weight of 522.40 g/mol. Its IUPAC name is 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
PubChem CID137394354
Molecular FormulaC22H21BrFN3O4S
Molecular Weight522.40 g/mol
Exact Mass521.04
IUPAC Name4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C1=C(C2CCC(C(=O)O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C22H21BrFN3O4S/c1-31-22(30)16-17(11-2-4-12(5-3-11)21(28)29)26-19(20-25-8-9-32-20)27-18(16)14-7-6-13(24)10-15(14)23/h6-12,18H,2-5H2,1H3,(H,26,27)(H,28,29)
InChIKeyGHPZGSBWBUATFH-UHFFFAOYSA-N
XLogP4.45
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
CID 137371655
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
4-[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylcyclohexane-1-carboxylic acid
CID 137394022
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(1-methoxycarbonylcyclopropanecarbonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371633
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
methyl 2-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylate
CID 146344307
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137393973
2-[(1R,4R)-4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cycloheptyl]-1,3-oxazole-4-carboxylic acid
CID 166016386
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(methylsulfonimidoyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371668
4-(2-bromo-4-fluorophenyl)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591014

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid (CID 137394354) is 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid is COC(=O)C1=C(C2CCC(C(=O)O)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GHPZGSBWBUATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O4S/c1-31-22(30)16-17(11-2-4-12(5-3-11)21(28)29)26-19(20-25-8-9-32-20)27-18(16)14-7-6-13(24)10-15(14)23/h6-12,18H,2-5H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid?
4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid has a molecular weight of 522.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137394354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).