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

C29H30N6O2 — CID 135698606

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

2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135698606) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135698606
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn21
• InChI: InChI=1S/C29H30N6O2/c1-5-37-24-14-10-9-13-23(24)26-25(28(36)31-21-11-7-6-8-12-21)19(2)30-29-32-27(33-35(26)29)20-15-17-22(18-16-20)34(3)4/h6-18,26H,5H2,1-4H3,(H,31,36)(H,30,32,33)
• InChIKey: SMWHUQHYIDKJKW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135698606) is 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn21.

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

The InChIKey is SMWHUQHYIDKJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-5-37-24-14-10-9-13-23(24)26-25(28(36)31-21-11-7-6-8-12-21)19(2)30-29-32-27(33-35(26)29)20-15-17-22(18-16-20)34(3)4/h6-18,26H,5H2,1-4H3,(H,31,36)(H,30,32,33).

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

2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-7-(2-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135698606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).