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

C29H28ClN5O5 — CID 135579011

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

7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135579011) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135579011
• Molecular Formula: C29H28ClN5O5
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.18
• IUPAC Name: 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccc(OC)c2OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C29H28ClN5O5/c1-17-25(28(36)34-22-14-20(37-2)12-13-23(22)38-3)26(35-29(33-17)31-16-32-35)21-6-5-7-24(39-4)27(21)40-15-18-8-10-19(30)11-9-18/h5-14,16,26H,15H2,1-4H3,(H,34,36)(H,31,32,33)
• InChIKey: KGYFTCOWVGXYJE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135579011) is 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3C2c2cccc(OC)c2OCc2ccc(Cl)cc2)c1.

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

The InChIKey is KGYFTCOWVGXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-17-25(28(36)34-22-14-20(37-2)12-13-23(22)38-3)26(35-29(33-17)31-16-32-35)21-6-5-7-24(39-4)27(21)40-15-18-8-10-19(30)11-9-18/h5-14,16,26H,15H2,1-4H3,(H,34,36)(H,31,32,33).

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

7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 562.03 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135579011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).