7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C34H39N5O3 — CID 135662045

About 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662045) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662045
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-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)ccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C34H39N5O3/c1-8-41-29-18-25(14-17-28(29)42-19-24-12-15-26(16-13-24)34(5,6)7)31-30(23(4)37-33-35-20-36-39(31)33)32(40)38-27-11-9-10-21(2)22(27)3/h9-18,20,31H,8,19H2,1-7H3,(H,38,40)(H,35,36,37)
• InChIKey: HPOUKBYMCBAAJG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662045) is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-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)ccc1OCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is HPOUKBYMCBAAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-8-41-29-18-25(14-17-28(29)42-19-24-12-15-26(16-13-24)34(5,6)7)31-30(23(4)37-33-35-20-36-39(31)33)32(40)38-27-11-9-10-21(2)22(27)3/h9-18,20,31H,8,19H2,1-7H3,(H,38,40)(H,35,36,37).

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

7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).