3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide

C20H19N9O2 — CID 166579148

About 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide (PubChem CID 166579148) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide
• PubChem CID: 166579148
• Molecular Formula: C20H19N9O2
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.17
• IUPAC Name: 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide
• SMILES: Cn1c(CNc2cccc(C(=O)NCc3ncc[nH]c3=O)c2)nnc1-c1ccncn1
• InChI: InChI=1S/C20H19N9O2/c1-29-17(27-28-18(29)15-5-6-21-12-26-15)11-24-14-4-2-3-13(9-14)19(30)25-10-16-20(31)23-8-7-22-16/h2-9,12,24H,10-11H2,1H3,(H,23,31)(H,25,30)
• InChIKey: NNLKSKONGDSEPO-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide?

The IUPAC name of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide (CID 166579148) is 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide?

The canonical SMILES for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide is Cn1c(CNc2cccc(C(=O)NCc3ncc[nH]c3=O)c2)nnc1-c1ccncn1.

What is the InChIKey of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide?

The InChIKey is NNLKSKONGDSEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2/c1-29-17(27-28-18(29)15-5-6-21-12-26-15)11-24-14-4-2-3-13(9-14)19(30)25-10-16-20(31)23-8-7-22-16/h2-9,12,24H,10-11H2,1H3,(H,23,31)(H,25,30).

What are the key properties of 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide?

3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(2-oxo-1H-pyrazin-3-yl)methyl]benzamide is sourced from PubChem (CID 166579148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).