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

C27H42N6O6 — CID 54059440

IUPAC2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1nc(N(CC)CCOC(=O)C(=C)C)nc(N(CC)CCOC(=O)C(=C)C)n1
InChIInChI=1S/C27H42N6O6/c1-10-31(13-16-37-22(34)19(4)5)25-28-26(32(11-2)14-17-38-23(35)20(6)7)30-27(29-25)33(12-3)15-18-39-24(36)21(8)9/h4,6,8,10-18H2,1-3,5,7,9H3
InChIKeyLYPOSJGXTLAUNY-UHFFFAOYSA-N
MW546.67 g/mol
LogP2.71
Rot. Bonds18

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

2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate (PubChem CID 54059440) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate
PubChem CID54059440
Molecular FormulaC27H42N6O6
Molecular Weight546.67 g/mol
Exact Mass546.32
IUPAC Name2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1nc(N(CC)CCOC(=O)C(=C)C)nc(N(CC)CCOC(=O)C(=C)C)n1
InChIInChI=1S/C27H42N6O6/c1-10-31(13-16-37-22(34)19(4)5)25-28-26(32(11-2)14-17-38-23(35)20(6)7)30-27(29-25)33(12-3)15-18-39-24(36)21(8)9/h4,6,8,10-18H2,1-3,5,7,9H3
InChIKeyLYPOSJGXTLAUNY-UHFFFAOYSA-N
XLogP2.71
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 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 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate (CID 54059440) is 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1nc(N(CC)CCOC(=O)C(=C)C)nc(N(CC)CCOC(=O)C(=C)C)n1.
What is the InChIKey of 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is LYPOSJGXTLAUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6/c1-10-31(13-16-37-22(34)19(4)5)25-28-26(32(11-2)14-17-38-23(35)20(6)7)30-27(29-25)33(12-3)15-18-39-24(36)21(8)9/h4,6,8,10-18H2,1-3,5,7,9H3.
What are the key properties of 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate?
2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 546.67 g/mol, XLogP of 2.71, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-ethylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54059440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).