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

C24H36N6O6 — CID 23463431

IUPAC1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CNc1nc(N)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C24H36N6O6/c1-13(2)19(31)34-16(7)10-26-23-27-22(25)28-24(29-23)30(11-17(8)35-20(32)14(3)4)12-18(9)36-21(33)15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3,(H3,25,26,27,28,29)
InChIKeyBZZDIZNVRJIHFK-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.20
Rot. Bonds14

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

1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 23463431) has the molecular formula C24H36N6O6 and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate
PubChem CID23463431
Molecular FormulaC24H36N6O6
Molecular Weight504.59 g/mol
Exact Mass504.27
IUPAC Name1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CNc1nc(N)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C24H36N6O6/c1-13(2)19(31)34-16(7)10-26-23-27-22(25)28-24(29-23)30(11-17(8)35-20(32)14(3)4)12-18(9)36-21(33)15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3,(H3,25,26,27,28,29)
InChIKeyBZZDIZNVRJIHFK-UHFFFAOYSA-N
XLogP2.20
TPSA158.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate (CID 23463431) is 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CNc1nc(N)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1.
What is the InChIKey of 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is BZZDIZNVRJIHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6/c1-13(2)19(31)34-16(7)10-26-23-27-22(25)28-24(29-23)30(11-17(8)35-20(32)14(3)4)12-18(9)36-21(33)15(5)6/h16-18H,1,3,5,10-12H2,2,4,6-9H3,(H3,25,26,27,28,29).
What are the key properties of 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate?
1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 504.59 g/mol, XLogP of 2.20, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-6-[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]amino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).