1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate

C28H44N6O6 — CID 54034103

About 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate

1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 54034103) has the molecular formula C28H44N6O6 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate
• PubChem CID: 54034103
• Molecular Formula: C28H44N6O6
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.33
• IUPAC Name: 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCN(CC)c1nc(N(CC)CCOC(=O)C=C)nc(N(CCCC)CC(C)OC(=O)C(=C)C)n1
• InChI: InChI=1S/C28H44N6O6/c1-9-14-15-34(20-22(8)40-25(37)21(6)7)28-30-26(32(12-4)16-18-38-23(35)10-2)29-27(31-28)33(13-5)17-19-39-24(36)11-3/h10-11,22H,2-3,6,9,12-20H2,1,4-5,7-8H3
• InChIKey: LHROTMDUWKDHPU-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 127.29 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate?

The IUPAC name of 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate (CID 54034103) is 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate?

The canonical SMILES for 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate is C=CC(=O)OCCN(CC)c1nc(N(CC)CCOC(=O)C=C)nc(N(CCCC)CC(C)OC(=O)C(=C)C)n1.

What is the InChIKey of 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate?

The InChIKey is LHROTMDUWKDHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O6/c1-9-14-15-34(20-22(8)40-25(37)21(6)7)28-30-26(32(12-4)16-18-38-23(35)10-2)29-27(31-28)33(13-5)17-19-39-24(36)11-3/h10-11,22H,2-3,6,9,12-20H2,1,4-5,7-8H3.

What are the key properties of 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate?

1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 560.70 g/mol, XLogP of 3.10, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4,6-bis[ethyl(2-prop-2-enoyloxyethyl)amino]-1,3,5-triazin-2-yl]-butylamino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).