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

C28H26ClN5O3 — CID 135805195

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

7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135805195) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135805195
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C28H26ClN5O3/c1-17-7-10-22(11-8-17)33-27(35)25-18(2)32-28-30-16-31-34(28)26(25)20-9-12-23(24(14-20)36-3)37-15-19-5-4-6-21(29)13-19/h4-14,16,26H,15H2,1-3H3,(H,33,35)(H,30,31,32)
• InChIKey: FMUVBOGPTCNLLE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135805195) is 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(Cl)c1.

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

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

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

7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135805195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).