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

C28H27N5O3 — CID 135927625

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

(7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135927625) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135927625
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H27N5O3/c1-18-9-12-22(13-10-18)32-27(34)25-19(2)31-28-29-17-30-33(28)26(25)21-11-14-23(24(15-21)35-3)36-16-20-7-5-4-6-8-20/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31)/t26-/m1/s1
• InChIKey: PNOBRSZVHGHIMK-AREMUKBSSA-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 (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135927625) is (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1.

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

The InChIKey is PNOBRSZVHGHIMK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-18-9-12-22(13-10-18)32-27(34)25-19(2)31-28-29-17-30-33(28)26(25)21-11-14-23(24(15-21)35-3)36-16-20-7-5-4-6-8-20/h4-15,17,26H,16H2,1-3H3,(H,32,34)(H,29,30,31)/t26-/m1/s1.

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

(7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-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 (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135927625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).