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

C27H25N5O2 — CID 2952547

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

5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2952547) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 2952547
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2ncnc2N1
• InChI: InChI=1S/C27H25N5O2/c1-18-10-6-8-14-22(18)31-26(33)24-19(2)30-27-28-17-29-32(27)25(24)21-13-7-9-15-23(21)34-16-20-11-4-3-5-12-20/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30)
• InChIKey: MSCYHHTZDHLWOQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2952547) is 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2ncnc2N1.

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

The InChIKey is MSCYHHTZDHLWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-10-6-8-14-22(18)31-26(33)24-19(2)30-27-28-17-29-32(27)25(24)21-13-7-9-15-23(21)34-16-20-11-4-3-5-12-20/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30).

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

5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(2-methylphenyl)-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2952547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).