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

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 Name: 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
• Molecular Formula: C29H29BrFN7O4S2
• Molecular Weight: 702.63 g/mol
• Exact Mass: 701.09
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(Cn2cc(CNS(=O)(=O)c3c(C)cc(C)cc3C)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: 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)
• InChIKey: LJVPCTVQTMLUPX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 140.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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).