methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H32ClFN6O5S2 — CID 146591266

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(CCC(C)(C)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C28H32ClFN6O5S2/c1-28(2,38)8-12-35-16-19(15-32-35)43(39,40)36-10-6-17(7-11-36)23-22(27(37)41-3)24(20-5-4-18(30)14-21(20)29)34-25(33-23)26-31-9-13-42-26/h4-5,9,13-17,24,38H,6-8,10-12H2,1-3H3,(H,33,34)
InChIKeyMQSHMZSUOLIVOV-UHFFFAOYSA-N
MW651.19 g/mol
LogP3.91
Rot. Bonds9

About methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591266) has the molecular formula C28H32ClFN6O5S2 and a molecular weight of 651.19 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146591266
Molecular FormulaC28H32ClFN6O5S2
Molecular Weight651.19 g/mol
Exact Mass650.15
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(CCC(C)(C)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C28H32ClFN6O5S2/c1-28(2,38)8-12-35-16-19(15-32-35)43(39,40)36-10-6-17(7-11-36)23-22(27(37)41-3)24(20-5-4-18(30)14-21(20)29)34-25(33-23)26-31-9-13-42-26/h4-5,9,13-17,24,38H,6-8,10-12H2,1-3H3,(H,33,34)
InChIKeyMQSHMZSUOLIVOV-UHFFFAOYSA-N
XLogP3.91
TPSA139.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.19
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

5-[4-[4-[4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylpyrazol-1-yl]pentanoic acid
CID 146591018
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-[1-(3,3-dimethylcyclobutyl)sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146643230
methyl 4-(2-chloro-3-fluorophenyl)-6-[1-[1-(1,3-oxazol-2-ylmethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371709
methyl 4-(2-chloro-4-fluorophenyl)-6-(1-propylsulfonylpyrrolidin-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591362
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591040
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-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591205
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
(5S)-5-[[4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonylmethyl]-5-methylcycloheptene-1-carboxylic acid
CID 170258559
methyl 6-[(3aR,6aS)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591222
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591266) is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(=O)(=O)c3cnn(CCC(C)(C)O)c3)CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is MQSHMZSUOLIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O5S2/c1-28(2,38)8-12-35-16-19(15-32-35)43(39,40)36-10-6-17(7-11-36)23-22(27(37)41-3)24(20-5-4-18(30)14-21(20)29)34-25(33-23)26-31-9-13-42-26/h4-5,9,13-17,24,38H,6-8,10-12H2,1-3H3,(H,33,34).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 651.19 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).