2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid

C26H29BrF3N5O4S — CID 142350743

IUPAC2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(CN(C)CC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C26H29BrF3N5O4S/c1-3-39-25(38)21-19(12-35-11-15(9-26(29,30)14-35)10-34(2)13-20(36)37)32-23(24-31-6-7-40-24)33-22(21)17-5-4-16(28)8-18(17)27/h4-8,15,22H,3,9-14H2,1-2H3,(H,32,33)(H,36,37)
InChIKeyXBPUPFJNUXMXLE-UHFFFAOYSA-N
MW644.51 g/mol
LogP3.93
Rot. Bonds10

About 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid

2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid (PubChem CID 142350743) has the molecular formula C26H29BrF3N5O4S and a molecular weight of 644.51 g/mol. Its IUPAC name is 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid
PubChem CID142350743
Molecular FormulaC26H29BrF3N5O4S
Molecular Weight644.51 g/mol
Exact Mass643.11
IUPAC Name2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(CN(C)CC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C26H29BrF3N5O4S/c1-3-39-25(38)21-19(12-35-11-15(9-26(29,30)14-35)10-34(2)13-20(36)37)32-23(24-31-6-7-40-24)33-22(21)17-5-4-16(28)8-18(17)27/h4-8,15,22H,3,9-14H2,1-2H3,(H,32,33)(H,36,37)
InChIKeyXBPUPFJNUXMXLE-UHFFFAOYSA-N
XLogP3.93
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methyl-methylamino]acetic acid
CID 153412206
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 164839000
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 167597365
2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
CID 164838943
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
CID 167580879
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933
2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methyl-methylamino]acetic acid;2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methyl-methylamino]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 161228665
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350631
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102659
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid
CID 167666630
(E)-3-[1-[[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]prop-2-enoic acid
CID 164838970

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid (CID 142350743) is 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid is CCOC(=O)C1=C(CN2CC(CN(C)CC(=O)O)CC(F)(F)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid?
The InChIKey is XBPUPFJNUXMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrF3N5O4S/c1-3-39-25(38)21-19(12-35-11-15(9-26(29,30)14-35)10-34(2)13-20(36)37)32-23(24-31-6-7-40-24)33-22(21)17-5-4-16(28)8-18(17)27/h4-8,15,22H,3,9-14H2,1-2H3,(H,32,33)(H,36,37).
What are the key properties of 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid?
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid has a molecular weight of 644.51 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 142350743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).