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

C28H27N5O3 — CID 135643140

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

7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135643140) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135643140
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C28H27N5O3/c1-18-8-7-9-20(14-18)16-36-23-13-12-21(15-24(23)35-3)26-25(19(2)31-28-29-17-30-33(26)28)27(34)32-22-10-5-4-6-11-22/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31)
• InChIKey: ONWUTAUXWVJFNQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135643140) is 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1cccc(C)c1.

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

The InChIKey is ONWUTAUXWVJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-18-8-7-9-20(14-18)16-36-23-13-12-21(15-24(23)35-3)26-25(19(2)31-28-29-17-30-33(26)28)27(34)32-22-10-5-4-6-11-22/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31).

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

7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135643140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).