[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate

C28H44N6O6 — CID 57271283

IUPAC[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CNc1nc(NCC(C)(C)COC(=O)C=C)nc(NCC(C)(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C28H44N6O6/c1-11-20(35)38-16-26(5,6)13-29-23-32-24(30-14-27(7,8)17-39-21(36)12-2)34-25(33-23)31-15-28(9,10)18-40-22(37)19(3)4/h11-12H,1-3,13-18H2,4-10H3,(H3,29,30,31,32,33,34)
InChIKeyRTHJYLOVMCUVPT-UHFFFAOYSA-N
MW560.70 g/mol
LogP3.76
Rot. Bonds18

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

[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (PubChem CID 57271283) has the molecular formula C28H44N6O6 and a molecular weight of 560.70 g/mol. Its IUPAC name is [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
PubChem CID57271283
Molecular FormulaC28H44N6O6
Molecular Weight560.70 g/mol
Exact Mass560.33
IUPAC Name[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(C)(C)CNc1nc(NCC(C)(C)COC(=O)C=C)nc(NCC(C)(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C28H44N6O6/c1-11-20(35)38-16-26(5,6)13-29-23-32-24(30-14-27(7,8)17-39-21(36)12-2)34-25(33-23)31-15-28(9,10)18-40-22(37)19(3)4/h11-12H,1-3,13-18H2,4-10H3,(H3,29,30,31,32,33,34)
InChIKeyRTHJYLOVMCUVPT-UHFFFAOYSA-N
XLogP3.76
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 53.76
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate (CID 57271283) is [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate is C=CC(=O)OCC(C)(C)CNc1nc(NCC(C)(C)COC(=O)C=C)nc(NCC(C)(C)COC(=O)C(=C)C)n1.
What is the InChIKey of [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
The InChIKey is RTHJYLOVMCUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O6/c1-11-20(35)38-16-26(5,6)13-29-23-32-24(30-14-27(7,8)17-39-21(36)12-2)34-25(33-23)31-15-28(9,10)18-40-22(37)19(3)4/h11-12H,1-3,13-18H2,4-10H3,(H3,29,30,31,32,33,34).
What are the key properties of [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate?
[3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate has a molecular weight of 560.70 g/mol, XLogP of 3.76, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4,6-bis[(2,2-dimethyl-3-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]amino]-2,2-dimethylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 57271283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).