4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid

C20H19BrFN3O4S — CID 130209079

IUPAC4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
SMILESCCOC(=O)C1=C(CCCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H19BrFN3O4S/c1-2-29-20(28)16-14(4-3-5-15(26)27)24-18(19-23-8-9-30-19)25-17(16)12-7-6-11(22)10-13(12)21/h6-10,17H,2-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyDLXJTSCRUIKXEP-UHFFFAOYSA-N
MW496.36 g/mol
LogP4.21
Rot. Bonds8

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

4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid (PubChem CID 130209079) has the molecular formula C20H19BrFN3O4S and a molecular weight of 496.36 g/mol. Its IUPAC name is 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
PubChem CID130209079
Molecular FormulaC20H19BrFN3O4S
Molecular Weight496.36 g/mol
Exact Mass495.03
IUPAC Name4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
SMILESCCOC(=O)C1=C(CCCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H19BrFN3O4S/c1-2-29-20(28)16-14(4-3-5-15(26)27)24-18(19-23-8-9-30-19)25-17(16)12-7-6-11(22)10-13(12)21/h6-10,17H,2-5H2,1H3,(H,24,25)(H,26,27)
InChIKeyDLXJTSCRUIKXEP-UHFFFAOYSA-N
XLogP4.21
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
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
diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
CID 130209057
3-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
CID 118102686
3-[(4S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-3,3-dimethylpyrrolidin-2-yl]propanoic acid
CID 118102759
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-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
CID 118095638
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 155775486
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid?
The IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid (CID 130209079) is 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid?
The canonical SMILES for 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid is CCOC(=O)C1=C(CCCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid?
The InChIKey is DLXJTSCRUIKXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O4S/c1-2-29-20(28)16-14(4-3-5-15(26)27)24-18(19-23-8-9-30-19)25-17(16)12-7-6-11(22)10-13(12)21/h6-10,17H,2-5H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid?
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid has a molecular weight of 496.36 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid is sourced from PubChem (CID 130209079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).