1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate

C46H68N6O12 — CID 54169748

IUPAC1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(CC)CN(CC(CC)OC(=O)C=C)c1nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C=C)nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C(=C)C)n1
InChIInChI=1S/C46H68N6O12/c1-14-32(59-38(53)20-7)25-50(26-33(15-2)60-39(54)21-8)44-47-45(51(27-34(16-3)61-40(55)22-9)28-35(17-4)62-41(56)23-10)49-46(48-44)52(29-36(18-5)63-42(57)24-11)30-37(19-6)64-43(58)31(12)13/h20-24,32-37H,7-12,14-19,25-30H2,1-6,13H3
InChIKeyOUEHRUIDFKUSFD-UHFFFAOYSA-N
MW897.08 g/mol
LogP5.73
Rot. Bonds33

About 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate

1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate (PubChem CID 54169748) has the molecular formula C46H68N6O12 and a molecular weight of 897.08 g/mol. Its IUPAC name is 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate
PubChem CID54169748
Molecular FormulaC46H68N6O12
Molecular Weight897.08 g/mol
Exact Mass896.49
IUPAC Name1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(CC)CN(CC(CC)OC(=O)C=C)c1nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C=C)nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C(=C)C)n1
InChIInChI=1S/C46H68N6O12/c1-14-32(59-38(53)20-7)25-50(26-33(15-2)60-39(54)21-8)44-47-45(51(27-34(16-3)61-40(55)22-9)28-35(17-4)62-41(56)23-10)49-46(48-44)52(29-36(18-5)63-42(57)24-11)30-37(19-6)64-43(58)31(12)13/h20-24,32-37H,7-12,14-19,25-30H2,1-6,13H3
InChIKeyOUEHRUIDFKUSFD-UHFFFAOYSA-N
XLogP5.73
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.08
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate (CID 54169748) is 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate is C=CC(=O)OC(CC)CN(CC(CC)OC(=O)C=C)c1nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C=C)nc(N(CC(CC)OC(=O)C=C)CC(CC)OC(=O)C(=C)C)n1.
What is the InChIKey of 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate?
The InChIKey is OUEHRUIDFKUSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N6O12/c1-14-32(59-38(53)20-7)25-50(26-33(15-2)60-39(54)21-8)44-47-45(51(27-34(16-3)61-40(55)22-9)28-35(17-4)62-41(56)23-10)49-46(48-44)52(29-36(18-5)63-42(57)24-11)30-37(19-6)64-43(58)31(12)13/h20-24,32-37H,7-12,14-19,25-30H2,1-6,13H3.
What are the key properties of 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate?
1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate has a molecular weight of 897.08 g/mol, XLogP of 5.73, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[bis(2-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxybutyl)amino]butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54169748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).