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

C26H30BrF2N5O4S — CID 153412206

IUPAC2-[[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
SMILESCCOC(=O)C1=C(CN2CC(F)CC(CN(C)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C26H30BrF2N5O4S/c1-3-38-26(37)22-20(13-34-11-15(8-17(29)12-34)10-33(2)14-21(35)36)31-24(25-30-6-7-39-25)32-23(22)18-5-4-16(28)9-19(18)27/h4-7,9,15,17,23H,3,8,10-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,17?,23-/m0/s1
InChIKeyJYWWXWPPVQINPQ-ILWXKZJZSA-N
MW626.52 g/mol
LogP3.63
Rot. Bonds10

About 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

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 (PubChem CID 153412206) has the molecular formula C26H30BrF2N5O4S and a molecular weight of 626.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID153412206
Molecular FormulaC26H30BrF2N5O4S
Molecular Weight626.52 g/mol
Exact Mass625.12
IUPAC Name2-[[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
SMILESCCOC(=O)C1=C(CN2CC(F)CC(CN(C)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C26H30BrF2N5O4S/c1-3-38-26(37)22-20(13-34-11-15(8-17(29)12-34)10-33(2)14-21(35)36)31-24(25-30-6-7-39-25)32-23(22)18-5-4-16(28)9-19(18)27/h4-7,9,15,17,23H,3,8,10-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,17?,23-/m0/s1
InChIKeyJYWWXWPPVQINPQ-ILWXKZJZSA-N
XLogP3.63
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 139341650
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167563299
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-[[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
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-[[5-fluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350424
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC(F)CC(CN(C)CC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is JYWWXWPPVQINPQ-ILWXKZJZSA-N. The full InChI is InChI=1S/C26H30BrF2N5O4S/c1-3-38-26(37)22-20(13-34-11-15(8-17(29)12-34)10-33(2)14-21(35)36)31-24(25-30-6-7-39-25)32-23(22)18-5-4-16(28)9-19(18)27/h4-7,9,15,17,23H,3,8,10-14H2,1-2H3,(H,31,32)(H,35,36)/t15?,17?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.52 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153412206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).