ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C27H27BrFN5O4S — CID 146240413

IUPACethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C2CCc3nn(CCC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1cccc(F)c1Br
InChIInChI=1S/C27H27BrFN5O4S/c1-3-38-27(36)21-23(15-7-8-19-16(13-15)14-34(33-19)11-9-20(35)37-2)31-25(26-30-10-12-39-26)32-24(21)17-5-4-6-18(29)22(17)28/h4-6,10,12,14-15,24H,3,7-9,11,13H2,1-2H3,(H,31,32)
InChIKeyIAQTZEWSEHBVAT-UHFFFAOYSA-N
MW616.51 g/mol
LogP4.52
Rot. Bonds8

About ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146240413) has the molecular formula C27H27BrFN5O4S and a molecular weight of 616.51 g/mol. Its IUPAC name is ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID146240413
Molecular FormulaC27H27BrFN5O4S
Molecular Weight616.51 g/mol
Exact Mass615.10
IUPAC Nameethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C2CCc3nn(CCC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1cccc(F)c1Br
InChIInChI=1S/C27H27BrFN5O4S/c1-3-38-27(36)21-23(15-7-8-19-16(13-15)14-34(33-19)11-9-20(35)37-2)31-25(26-30-10-12-39-26)32-24(21)17-5-4-6-18(29)22(17)28/h4-6,10,12,14-15,24H,3,7-9,11,13H2,1-2H3,(H,31,32)
InChIKeyIAQTZEWSEHBVAT-UHFFFAOYSA-N
XLogP4.52
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

3-[5-[4-(3,4-difluoro-2-methylphenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]propanoic acid
CID 146240459
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(4-methoxy-4-oxobutyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146240373
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(2-methoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methane
CID 160655887
3-[5-[4-(2-chloro-3,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]-2,2-dimethylpropanoic acid;3-[5-[4-(2-chloro-3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]-4,5,6,7-tetrahydroindazol-2-yl]cyclobutane-1-carboxylic acid
CID 157363572
methane;methyl 4-(2-chloro-3,4-difluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydroquinazolin-6-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 159093575
CID 159277065
CID 159277065
3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-3-methylpyrazol-1-yl]propanoic acid;2-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]acetic acid;3-[4-[4-[4-(2-chloro-3,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]pyrazol-1-yl]propanoic acid
CID 160735466
methyl 4-(2-chloro-3-fluorophenyl)-6-(4-hydroxycyclohexyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137393973
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
3-[4-[(4S)-4-(2-chloro-3-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]sulfonyl-1-methylcyclobutane-1-carboxylic acid
CID 146643160
ethyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146344558
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146240413) is ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C2CCc3nn(CCC(=O)OC)cc3C2)NC(c2nccs2)=NC1c1cccc(F)c1Br.
What is the InChIKey of ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is IAQTZEWSEHBVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN5O4S/c1-3-38-27(36)21-23(15-7-8-19-16(13-15)14-34(33-19)11-9-20(35)37-2)31-25(26-30-10-12-39-26)32-24(21)17-5-4-6-18(29)22(17)28/h4-6,10,12,14-15,24H,3,7-9,11,13H2,1-2H3,(H,31,32).
What are the key properties of ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 616.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-3-fluorophenyl)-6-[2-(3-methoxy-3-oxopropyl)-4,5,6,7-tetrahydroindazol-5-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146240413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).