methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride

C20H21BrClFN4O2S — CID 137371655

IUPACmethyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
SMILESCOC(=O)C1=C(C2CCNCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.Cl
InChIInChI=1S/C20H20BrFN4O2S.ClH/c1-28-20(27)15-16(11-4-6-23-7-5-11)25-18(19-24-8-9-29-19)26-17(15)13-3-2-12(22)10-14(13)21;/h2-3,8-11,17,23H,4-7H2,1H3,(H,25,26);1H
InChIKeyGNFPYCXVRBFXHL-UHFFFAOYSA-N
MW515.84 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride

methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride (PubChem CID 137371655) has the molecular formula C20H21BrClFN4O2S and a molecular weight of 515.84 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
PubChem CID137371655
Molecular FormulaC20H21BrClFN4O2S
Molecular Weight515.84 g/mol
Exact Mass514.02
IUPAC Namemethyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
SMILESCOC(=O)C1=C(C2CCNCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.Cl
InChIInChI=1S/C20H20BrFN4O2S.ClH/c1-28-20(27)15-16(11-4-6-23-7-5-11)25-18(19-24-8-9-29-19)26-17(15)13-3-2-12(22)10-14(13)21;/h2-3,8-11,17,23H,4-7H2,1H3,(H,25,26);1H
InChIKeyGNFPYCXVRBFXHL-UHFFFAOYSA-N
XLogP3.98
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.84
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
CID 137394354
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
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-piperidin-4-yl-2-thiophen-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 146643246
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
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
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-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102779
methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137393973
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 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride (CID 137371655) is methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride is COC(=O)C1=C(C2CCNCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.Cl.
What is the InChIKey of methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride?
The InChIKey is GNFPYCXVRBFXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O2S.ClH/c1-28-20(27)15-16(11-4-6-23-7-5-11)25-18(19-24-8-9-29-19)26-17(15)13-3-2-12(22)10-14(13)21;/h2-3,8-11,17,23H,4-7H2,1H3,(H,25,26);1H.
What are the key properties of methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride?
methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride has a molecular weight of 515.84 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 137371655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).