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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

C29H29BrFN7O4S2 — CID 155775463

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 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
SMILESCCOC(=O)C1=C(Cn2cc(CNS(=O)(=O)c3c(C)cc(C)cc3C)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C29H29BrFN7O4S2/c1-5-42-29(39)24-23(34-27(28-32-8-9-43-28)35-25(24)21-7-6-19(31)12-22(21)30)15-38-14-20(36-37-38)13-33-44(40,41)26-17(3)10-16(2)11-18(26)4/h6-12,14,25,33H,5,13,15H2,1-4H3,(H,34,35)
InChIKeyLJVPCTVQTMLUPX-UHFFFAOYSA-N
MW702.63 g/mol
LogP4.65
Rot. Bonds10

About 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

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 (PubChem CID 155775463) has the molecular formula C29H29BrFN7O4S2 and a molecular weight of 702.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameEthyl 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
PubChem CID155775463
Molecular FormulaC29H29BrFN7O4S2
Molecular Weight702.63 g/mol
Exact Mass701.09
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(Cn2cc(CNS(=O)(=O)c3c(C)cc(C)cc3C)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C29H29BrFN7O4S2/c1-5-42-29(39)24-23(34-27(28-32-8-9-43-28)35-25(24)21-7-6-19(31)12-22(21)30)15-38-14-20(36-37-38)13-33-44(40,41)26-17(3)10-16(2)11-18(26)4/h6-12,14,25,33H,5,13,15H2,1-4H3,(H,34,35)
InChIKeyLJVPCTVQTMLUPX-UHFFFAOYSA-N
XLogP4.65
TPSA140.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(Cn2cc(CNS(=O)(=O)c3c(C)cc(C)cc3C)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is LJVPCTVQTMLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrFN7O4S2/c1-5-42-29(39)24-23(34-27(28-32-8-9-43-28)35-25(24)21-7-6-19(31)12-22(21)30)15-38-14-20(36-37-38)13-33-44(40,41)26-17(3)10-16(2)11-18(26)4/h6-12,14,25,33H,5,13,15H2,1-4H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 702.63 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[4-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]triazol-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155775463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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