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

C28H27N5O2 — CID 136828400

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

(7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136828400) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136828400
• Molecular Formula: C28H27N5O2
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.22
• IUPAC Name: (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1
• InChI: InChI=1S/C28H27N5O2/c1-18-12-14-21(15-13-18)16-35-24-11-7-5-9-22(24)26-25(20(3)31-28-29-17-30-33(26)28)27(34)32-23-10-6-4-8-19(23)2/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31)/t26-/m1/s1
• InChIKey: VUEVCUMMANPPTO-AREMUKBSSA-N
• XLogP: 5.40
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136828400) is (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccc(C)cc2)n2ncnc2N1.

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

The InChIKey is VUEVCUMMANPPTO-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-18-12-14-21(15-13-18)16-35-24-11-7-5-9-22(24)26-25(20(3)31-28-29-17-30-33(26)28)27(34)32-23-10-6-4-8-19(23)2/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31)/t26-/m1/s1.

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

(7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-methyl-N-(2-methylphenyl)-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136828400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).