7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H25Cl2N5O3 — CID 135662511

About 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662511) has the molecular formula C28H25Cl2N5O3 and a molecular weight of 550.45 g/mol. Its IUPAC name is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662511
• Molecular Formula: C28H25Cl2N5O3
• Molecular Weight: 550.45 g/mol
• Exact Mass: 549.13
• IUPAC Name: 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C28H25Cl2N5O3/c1-3-37-24-10-5-4-9-23(24)34-27(36)25-17(2)33-28-31-16-32-35(28)26(25)18-7-6-8-21(13-18)38-15-19-11-12-20(29)14-22(19)30/h4-14,16,26H,3,15H2,1-2H3,(H,34,36)(H,31,32,33)
• InChIKey: MCCUOEDZTDCCCU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662511) is 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccc(Cl)cc2Cl)c1.

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

The InChIKey is MCCUOEDZTDCCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3/c1-3-37-24-10-5-4-9-23(24)34-27(36)25-17(2)33-28-31-16-32-35(28)26(25)18-7-6-8-21(13-18)38-15-19-11-12-20(29)14-22(19)30/h4-14,16,26H,3,15H2,1-2H3,(H,34,36)(H,31,32,33).

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

7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 550.45 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).