7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H29N5O4 — CID 135843331

About 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135843331) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135843331
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc4ccccc34)nn2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H29N5O4/c1-19-28(31(38)34-24-14-7-8-15-25(24)39-2)29(21-16-17-26(40-3)27(18-21)41-4)37-32(33-19)35-30(36-37)23-13-9-11-20-10-5-6-12-22(20)23/h5-18,29H,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: YKMDGTLWRSYYTR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135843331) is 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc4ccccc34)nn2C1c1ccc(OC)c(OC)c1.

What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is YKMDGTLWRSYYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-19-28(31(38)34-24-14-7-8-15-25(24)39-2)29(21-16-17-26(40-3)27(18-21)41-4)37-32(33-19)35-30(36-37)23-13-9-11-20-10-5-6-12-22(20)23/h5-18,29H,1-4H3,(H,34,38)(H,33,35,36).

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

7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135843331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).