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

C27H27N5O3 — CID 46005608

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

4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (PubChem CID 46005608) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• PubChem CID: 46005608
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
• SMILES: Cc1ccccc1Cn1c(=O)c(C(=O)NCc2cccnc2)nn(-c2ccc(C(C)C)cc2)c1=O
• InChI: InChI=1S/C27H27N5O3/c1-18(2)21-10-12-23(13-11-21)32-27(35)31(17-22-9-5-4-7-19(22)3)26(34)24(30-32)25(33)29-16-20-8-6-14-28-15-20/h4-15,18H,16-17H2,1-3H3,(H,29,33)
• InChIKey: GLTCDUOLPJNJOE-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide (CID 46005608) is 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide.

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

The canonical SMILES for 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is Cc1ccccc1Cn1c(=O)c(C(=O)NCc2cccnc2)nn(-c2ccc(C(C)C)cc2)c1=O.

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

The InChIKey is GLTCDUOLPJNJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18(2)21-10-12-23(13-11-21)32-27(35)31(17-22-9-5-4-7-19(22)3)26(34)24(30-32)25(33)29-16-20-8-6-14-28-15-20/h4-15,18H,16-17H2,1-3H3,(H,29,33).

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

4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).