methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C23H24ClFN4O6S2 — CID 146591068

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCN(S(C)(=O)=O)CC2C(=O)OC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN4O6S2/c1-34-22(30)15-11-29(37(3,32)33)8-6-13(15)18-17(23(31)35-2)19(14-5-4-12(25)10-16(14)24)28-20(27-18)21-26-7-9-36-21/h4-5,7,9-10,13,15,19H,6,8,11H2,1-3H3,(H,27,28)
InChIKeyCGLKKFCXKIEYOM-UHFFFAOYSA-N
MW571.05 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591068) has the molecular formula C23H24ClFN4O6S2 and a molecular weight of 571.05 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146591068
Molecular FormulaC23H24ClFN4O6S2
Molecular Weight571.05 g/mol
Exact Mass570.08
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCN(S(C)(=O)=O)CC2C(=O)OC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C23H24ClFN4O6S2/c1-34-22(30)15-11-29(37(3,32)33)8-6-13(15)18-17(23(31)35-2)19(14-5-4-12(25)10-16(14)24)28-20(27-18)21-26-7-9-36-21/h4-5,7,9-10,13,15,19H,6,8,11H2,1-3H3,(H,27,28)
InChIKeyCGLKKFCXKIEYOM-UHFFFAOYSA-N
XLogP2.52
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.05
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

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-[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-propylsulfonylpyrrolidin-3-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591362
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-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-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
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
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-[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 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
(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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591068) is methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-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-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(C)(=O)=O)CC2C(=O)OC)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CGLKKFCXKIEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O6S2/c1-34-22(30)15-11-29(37(3,32)33)8-6-13(15)18-17(23(31)35-2)19(14-5-4-12(25)10-16(14)24)28-20(27-18)21-26-7-9-36-21/h4-5,7,9-10,13,15,19H,6,8,11H2,1-3H3,(H,27,28).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 571.05 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methoxycarbonyl-1-methylsulfonylpiperidin-4-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).