7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30BrN5O3 — CID 135661491

About 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661491) has the molecular formula C30H30BrN5O3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661491
• Molecular Formula: C30H30BrN5O3
• Molecular Weight: 588.51 g/mol
• Exact Mass: 587.15
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C30H30BrN5O3/c1-5-38-25-15-22(14-23(31)28(25)39-16-21-11-7-6-8-12-21)27-26(20(4)34-30-32-17-33-36(27)30)29(37)35-24-13-9-10-18(2)19(24)3/h6-15,17,27H,5,16H2,1-4H3,(H,35,37)(H,32,33,34)
• InChIKey: JYCPGNYPJMSTIS-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661491) is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3ncnn32)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JYCPGNYPJMSTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O3/c1-5-38-25-15-22(14-23(31)28(25)39-16-21-11-7-6-8-12-21)27-26(20(4)34-30-32-17-33-36(27)30)29(37)35-24-13-9-10-18(2)19(24)3/h6-15,17,27H,5,16H2,1-4H3,(H,35,37)(H,32,33,34).

What are the key properties of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 588.51 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).