4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C21H22ClFN4O2S — CID 146591238

IUPAC4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCNC1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1
InChIInChI=1S/C21H22ClFN4O2S/c1-24-13-5-2-11(3-6-13)17-16(21(28)29)18(14-7-4-12(23)10-15(14)22)27-19(26-17)20-25-8-9-30-20/h4,7-11,13,18,24H,2-3,5-6H2,1H3,(H,26,27)(H,28,29)
InChIKeyKVOIZKADLSLXCP-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.14
Rot. Bonds5

About 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591238) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID146591238
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCNC1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1
InChIInChI=1S/C21H22ClFN4O2S/c1-24-13-5-2-11(3-6-13)17-16(21(28)29)18(14-7-4-12(23)10-15(14)22)27-19(26-17)20-25-8-9-30-20/h4,7-11,13,18,24H,2-3,5-6H2,1H3,(H,26,27)(H,28,29)
InChIKeyKVOIZKADLSLXCP-UHFFFAOYSA-N
XLogP4.14
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloro-4-fluorophenyl)-6-[4-[methyl(methylsulfonyl)amino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146590984
4-(2-chloro-4-fluorophenyl)-6-[4-(2-cyanoethylsulfonylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591197
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
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
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-(1-methoxycarbonylcyclopropanecarbonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371633
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 4-(2-chloro-4-fluorophenyl)-6-[1-(3,3-dimethylcyclobutyl)sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146643230
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-propylsulfonylpyrrolidin-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591362
4-(2-chloro-3,4-difluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591019

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591238) is 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CNC1CCC(C2=C(C(=O)O)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)CC1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is KVOIZKADLSLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-24-13-5-2-11(3-6-13)17-16(21(28)29)18(14-7-4-12(23)10-15(14)22)27-19(26-17)20-25-8-9-30-20/h4,7-11,13,18,24H,2-3,5-6H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).