ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate

C26H26BrFN4O4S2 — CID 155775486

IUPACethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNS(=O)(=O)c2c(C)cc(C)cc2C)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C26H26BrFN4O4S2/c1-5-36-26(33)21-20(13-30-38(34,35)23-15(3)10-14(2)11-16(23)4)31-24(25-29-8-9-37-25)32-22(21)18-7-6-17(28)12-19(18)27/h6-12,22,30H,5,13H2,1-4H3,(H,31,32)
InChIKeyGRRDWHVWZFQULW-UHFFFAOYSA-N
MW621.55 g/mol
LogP4.86
Rot. Bonds8

About ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155775486) has the molecular formula C26H26BrFN4O4S2 and a molecular weight of 621.55 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID155775486
Molecular FormulaC26H26BrFN4O4S2
Molecular Weight621.55 g/mol
Exact Mass620.06
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNS(=O)(=O)c2c(C)cc(C)cc2C)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C26H26BrFN4O4S2/c1-5-36-26(33)21-20(13-30-38(34,35)23-15(3)10-14(2)11-16(23)4)31-24(25-29-8-9-37-25)32-22(21)18-7-6-17(28)12-19(18)27/h6-12,22,30H,5,13H2,1-4H3,(H,31,32)
InChIKeyGRRDWHVWZFQULW-UHFFFAOYSA-N
XLogP4.86
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]triazol-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 155775463
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
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-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
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
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 176903702
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
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
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
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 6-[[4-(2-aminophenyl)triazol-1-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775469

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CNS(=O)(=O)c2c(C)cc(C)cc2C)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GRRDWHVWZFQULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN4O4S2/c1-5-36-26(33)21-20(13-30-38(34,35)23-15(3)10-14(2)11-16(23)4)31-24(25-29-8-9-37-25)32-22(21)18-7-6-17(28)12-19(18)27/h6-12,22,30H,5,13H2,1-4H3,(H,31,32).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 621.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155775486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).