methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C22H24ClFN4O5S2 — CID 146591040

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCS(=O)(=O)N1CCC(C2=C(C(=O)OC)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)C1
InChIInChI=1S/C22H24ClFN4O5S2/c1-32-8-10-35(30,31)28-7-5-13(12-28)18-17(22(29)33-2)19(15-4-3-14(24)11-16(15)23)27-20(26-18)21-25-6-9-34-21/h3-4,6,9,11,13,19H,5,7-8,10,12H2,1-2H3,(H,26,27)
InChIKeyNYTROMMFDSNSMA-UHFFFAOYSA-N
MW543.04 g/mol
LogP2.75
Rot. Bonds8

About methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591040) has the molecular formula C22H24ClFN4O5S2 and a molecular weight of 543.04 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146591040
Molecular FormulaC22H24ClFN4O5S2
Molecular Weight543.04 g/mol
Exact Mass542.09
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOCCS(=O)(=O)N1CCC(C2=C(C(=O)OC)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)C1
InChIInChI=1S/C22H24ClFN4O5S2/c1-32-8-10-35(30,31)28-7-5-13(12-28)18-17(22(29)33-2)19(15-4-3-14(24)11-16(15)23)27-20(26-18)21-25-6-9-34-21/h3-4,6,9,11,13,19H,5,7-8,10,12H2,1-2H3,(H,26,27)
InChIKeyNYTROMMFDSNSMA-UHFFFAOYSA-N
XLogP2.75
TPSA110.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

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-(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-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
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 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-(1-methoxycarbonylcyclopropanecarbonyl)piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137371633
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
methyl 4-(2-chloro-4-fluorophenyl)-6-(3-methylcyclobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 147794403
(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 4-(2-chloro-4-fluorophenyl)-6-[1-[3-(2-iodosulfanylethoxycarbonyl)-3-methylcyclobutyl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146644098
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-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-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COCCS(=O)(=O)N1CCC(C2=C(C(=O)OC)C(c3ccc(F)cc3Cl)N=C(c3nccs3)N2)C1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is NYTROMMFDSNSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O5S2/c1-32-8-10-35(30,31)28-7-5-13(12-28)18-17(22(29)33-2)19(15-4-3-14(24)11-16(15)23)27-20(26-18)21-25-6-9-34-21/h3-4,6,9,11,13,19H,5,7-8,10,12H2,1-2H3,(H,26,27).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-[1-(2-methoxyethylsulfonyl)pyrrolidin-3-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).