2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H35N5O4 — CID 135847475

About 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135847475) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135847475
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(OC)c(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc1OC
• InChI: InChI=1S/C32H35N5O4/c1-19-27(30(38)34-22-11-9-8-10-12-22)28(23-17-25(40-6)26(41-7)18-24(23)39-5)37-31(33-19)35-29(36-37)20-13-15-21(16-14-20)32(2,3)4/h8-18,28H,1-7H3,(H,34,38)(H,33,35,36)
• InChIKey: LBVUELZOILRWLV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135847475) is 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(OC)c(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)cc1OC.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LBVUELZOILRWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-19-27(30(38)34-22-11-9-8-10-12-22)28(23-17-25(40-6)26(41-7)18-24(23)39-5)37-31(33-19)35-29(36-37)20-13-15-21(16-14-20)32(2,3)4/h8-18,28H,1-7H3,(H,34,38)(H,33,35,36).

What are the key properties of 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135847475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).