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

C29H29N5O3 — CID 135839046

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

7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135839046) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135839046
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(C)cc4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C29H29N5O3/c1-4-36-24-16-22(14-15-23(24)37-17-20-8-6-5-7-9-20)26-25(27(30)35)19(3)31-29-32-28(33-34(26)29)21-12-10-18(2)11-13-21/h5-16,26H,4,17H2,1-3H3,(H2,30,35)(H,31,32,33)
• InChIKey: YYMJOYIDJUFEPR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135839046) is 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(C)cc4)nn32)ccc1OCc1ccccc1.

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

The InChIKey is YYMJOYIDJUFEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-36-24-16-22(14-15-23(24)37-17-20-8-6-5-7-9-20)26-25(27(30)35)19(3)31-29-32-28(33-34(26)29)21-12-10-18(2)11-13-21/h5-16,26H,4,17H2,1-3H3,(H2,30,35)(H,31,32,33).

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

7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135839046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).