[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C14H15N9O2 — CID 30661314

About [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 30661314) has the molecular formula C14H15N9O2 and a molecular weight of 341.34 g/mol. Its IUPAC name is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
• PubChem CID: 30661314
• Molecular Formula: C14H15N9O2
• Molecular Weight: 341.34 g/mol
• Exact Mass: 341.13
• IUPAC Name: [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
• SMILES: CN(C)c1nc(N)nc(COC(=O)c2cccnc2-n2cncn2)n1
• InChI: InChI=1S/C14H15N9O2/c1-22(2)14-20-10(19-13(15)21-14)6-25-12(24)9-4-3-5-17-11(9)23-8-16-7-18-23/h3-5,7-8H,6H2,1-2H3,(H2,15,19,20,21)
• InChIKey: NBQUTEUQEDSSCW-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 137.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.34
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?

The IUPAC name of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 30661314) is [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

What is the SMILES notation for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?

The canonical SMILES for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is CN(C)c1nc(N)nc(COC(=O)c2cccnc2-n2cncn2)n1.

What is the InChIKey of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?

The InChIKey is NBQUTEUQEDSSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N9O2/c1-22(2)14-20-10(19-13(15)21-14)6-25-12(24)9-4-3-5-17-11(9)23-8-16-7-18-23/h3-5,7-8H,6H2,1-2H3,(H2,15,19,20,21).

What are the key properties of [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 341.34 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 30661314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).