2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide

C26H25N5O3 — CID 46006079

About 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide

2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46006079) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46006079
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccc(Cn2c(=O)c(C(=O)NCc3ccccn3)nn(-c3cc(C)cc(C)c3)c2=O)cc1
• InChI: InChI=1S/C26H25N5O3/c1-17-7-9-20(10-8-17)16-30-25(33)23(24(32)28-15-21-6-4-5-11-27-21)29-31(26(30)34)22-13-18(2)12-19(3)14-22/h4-14H,15-16H2,1-3H3,(H,28,32)
• InChIKey: ZJKWRDKOCHBILL-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?

The IUPAC name of 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46006079) is 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)NCc3ccccn3)nn(-c3cc(C)cc(C)c3)c2=O)cc1.

What is the InChIKey of 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?

The InChIKey is ZJKWRDKOCHBILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-7-9-20(10-8-17)16-30-25(33)23(24(32)28-15-21-6-4-5-11-27-21)29-31(26(30)34)22-13-18(2)12-19(3)14-22/h4-14H,15-16H2,1-3H3,(H,28,32).

What are the key properties of 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide?

2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).