2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H27ClN6O3 — CID 135822836

About 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135822836) has the molecular formula C32H27ClN6O3 and a molecular weight of 579.06 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135822836
• Molecular Formula: C32H27ClN6O3
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4Cl)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H27ClN6O3/c1-20-28(31(40)36-27-14-8-9-17-34-27)29(39-32(35-20)37-30(38-39)23-12-6-7-13-24(23)33)22-15-16-25(26(18-22)41-2)42-19-21-10-4-3-5-11-21/h3-18,29H,19H2,1-2H3,(H,34,36,40)(H,35,37,38)
• InChIKey: ROVXHYFSAPIHGA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135822836) is 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4Cl)nn32)ccc1OCc1ccccc1.

What is the InChIKey of 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is ROVXHYFSAPIHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6O3/c1-20-28(31(40)36-27-14-8-9-17-34-27)29(39-32(35-20)37-30(38-39)23-12-6-7-13-24(23)33)22-15-16-25(26(18-22)41-2)42-19-21-10-4-3-5-11-21/h3-18,29H,19H2,1-2H3,(H,34,36,40)(H,35,37,38).

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

2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 579.06 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135822836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).