methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate

C21H21ClFN3O2S — CID 146643246

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCNCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O2S/c1-28-21(27)17-18(12-6-8-24-9-7-12)25-20(16-3-2-10-29-16)26-19(17)14-5-4-13(23)11-15(14)22/h2-5,10-12,19,24H,6-9H2,1H3,(H,25,26)
InChIKeyTZYJRELHPLUIAM-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.06
Rot. Bonds4

About methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146643246) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146643246
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C2CCNCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3O2S/c1-28-21(27)17-18(12-6-8-24-9-7-12)25-20(16-3-2-10-29-16)26-19(17)14-5-4-13(23)11-15(14)22/h2-5,10-12,19,24H,6-9H2,1H3,(H,25,26)
InChIKeyTZYJRELHPLUIAM-UHFFFAOYSA-N
XLogP4.06
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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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 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
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 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
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 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
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
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-4-fluorophenyl)-6-[4-(methylamino)cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 146591238

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 146643246) is methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCNCC2)NC(c2cccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is TZYJRELHPLUIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/c1-28-21(27)17-18(12-6-8-24-9-7-12)25-20(16-3-2-10-29-16)26-19(17)14-5-4-13(23)11-15(14)22/h2-5,10-12,19,24H,6-9H2,1H3,(H,25,26).
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-6-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146643246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).