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

C29H27Cl2N5O4 — CID 135643642

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

7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135643642) has the molecular formula C29H27Cl2N5O4 and a molecular weight of 580.47 g/mol. Its IUPAC name is 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135643642
• Molecular Formula: C29H27Cl2N5O4
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.14
• IUPAC Name: 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H27Cl2N5O4/c1-4-39-25-13-18(10-12-24(25)40-15-19-9-11-20(30)14-21(19)31)27-26(17(2)34-29-32-16-33-36(27)29)28(37)35-22-7-5-6-8-23(22)38-3/h5-14,16,27H,4,15H2,1-3H3,(H,35,37)(H,32,33,34)
• InChIKey: HUVFNCLQQHDDAT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135643642) is 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is HUVFNCLQQHDDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O4/c1-4-39-25-13-18(10-12-24(25)40-15-19-9-11-20(30)14-21(19)31)27-26(17(2)34-29-32-16-33-36(27)29)28(37)35-22-7-5-6-8-23(22)38-3/h5-14,16,27H,4,15H2,1-3H3,(H,35,37)(H,32,33,34).

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

7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 580.47 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135643642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).