4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate

C27H42N6O6 — CID 23463430

About 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate

4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate (PubChem CID 23463430) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate
• PubChem CID: 23463430
• Molecular Formula: C27H42N6O6
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.32
• IUPAC Name: 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCNc1nc(N)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1
• InChI: InChI=1S/C27H42N6O6/c1-19(2)22(34)37-16-10-7-13-29-26-30-25(28)31-27(32-26)33(14-8-11-17-38-23(35)20(3)4)15-9-12-18-39-24(36)21(5)6/h1,3,5,7-18H2,2,4,6H3,(H3,28,29,30,31,32)
• InChIKey: HHRJGRLRTRQKNQ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 158.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate (CID 23463430) is 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate.

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

The canonical SMILES for 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCNc1nc(N)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1.

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

The InChIKey is HHRJGRLRTRQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6/c1-19(2)22(34)37-16-10-7-13-29-26-30-25(28)31-27(32-26)33(14-8-11-17-38-23(35)20(3)4)15-9-12-18-39-24(36)21(5)6/h1,3,5,7-18H2,2,4,6H3,(H3,28,29,30,31,32).

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

4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate has a molecular weight of 546.67 g/mol, XLogP of 3.37, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-6-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]amino]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 23463430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).