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

C28H26ClN5O3 — CID 135578787

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

N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135578787) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135578787
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H26ClN5O3/c1-3-36-24-15-20(9-14-23(24)37-16-19-7-5-4-6-8-19)26-25(18(2)32-28-30-17-31-34(26)28)27(35)33-22-12-10-21(29)11-13-22/h4-15,17,26H,3,16H2,1-2H3,(H,33,35)(H,30,31,32)
• InChIKey: CKJUYVHSDGYFMB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135578787) is N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1.

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

The InChIKey is CKJUYVHSDGYFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-3-36-24-15-20(9-14-23(24)37-16-19-7-5-4-6-8-19)26-25(18(2)32-28-30-17-31-34(26)28)27(35)33-22-12-10-21(29)11-13-22/h4-15,17,26H,3,16H2,1-2H3,(H,33,35)(H,30,31,32).

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

N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135578787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).