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

C32H28N6O2 — CID 135594237

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

5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135594237) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135594237
• Molecular Formula: C32H28N6O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.23
• IUPAC Name: 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(C)cc3)nc2N1
• InChI: InChI=1S/C32H28N6O2/c1-21-10-12-25(13-11-21)30-36-32-34-22(2)28(31(39)35-26-9-6-18-33-19-26)29(38(32)37-30)24-14-16-27(17-15-24)40-20-23-7-4-3-5-8-23/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37)
• InChIKey: UHMIAQBNOUQEAB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135594237) is 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(C)cc3)nc2N1.

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

The InChIKey is UHMIAQBNOUQEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c1-21-10-12-25(13-11-21)30-36-32-34-22(2)28(31(39)35-26-9-6-18-33-19-26)29(38(32)37-30)24-14-16-27(17-15-24)40-20-23-7-4-3-5-8-23/h3-19,29H,20H2,1-2H3,(H,35,39)(H,34,36,37).

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

5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(4-methylphenyl)-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135594237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).