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

C32H28N6O3 — CID 135839006

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

N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135839006) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135839006
• Molecular Formula: C32H28N6O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C32H28N6O3/c1-21-28(31(39)35-26-10-6-7-11-27(26)40-2)29(38-32(34-21)36-30(37-38)24-16-18-33-19-17-24)23-12-14-25(15-13-23)41-20-22-8-4-3-5-9-22/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37)
• InChIKey: NZHWXSNAYGTVRO-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135839006) is N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is NZHWXSNAYGTVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-21-28(31(39)35-26-10-6-7-11-27(26)40-2)29(38-32(34-21)36-30(37-38)24-16-18-33-19-17-24)23-12-14-25(15-13-23)41-20-22-8-4-3-5-9-22/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37).

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

N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-2-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135839006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).