1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate

C17H26N6O4 — CID 23463433

About 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate

1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 23463433) has the molecular formula C17H26N6O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate
• PubChem CID: 23463433
• Molecular Formula: C17H26N6O4
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.20
• IUPAC Name: 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N)nc(N)n1
• InChI: InChI=1S/C17H26N6O4/c1-9(2)13(24)26-11(5)7-23(8-12(6)27-14(25)10(3)4)17-21-15(18)20-16(19)22-17/h11-12H,1,3,7-8H2,2,4-6H3,(H4,18,19,20,21,22)
• InChIKey: MYKIVWQSAYVDRY-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 146.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate (CID 23463433) is 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N)nc(N)n1.

What is the InChIKey of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?

The InChIKey is MYKIVWQSAYVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O4/c1-9(2)13(24)26-11(5)7-23(8-12(6)27-14(25)10(3)4)17-21-15(18)20-16(19)22-17/h11-12H,1,3,7-8H2,2,4-6H3,(H4,18,19,20,21,22).

What are the key properties of 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?

1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).