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

C17H30N6O2 — CID 59235525

IUPAC2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C17H30N6O2/c1-5-7-9-18-15-21-16(19-10-8-6-2)23-17(22-15)20-11-12-25-14(24)13(3)4/h3,5-12H2,1-2,4H3,(H3,18,19,20,21,22,23)
InChIKeyZTUTZOJKHJWHOM-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.83
Rot. Bonds13

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

2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 59235525) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate
PubChem CID59235525
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C17H30N6O2/c1-5-7-9-18-15-21-16(19-10-8-6-2)23-17(22-15)20-11-12-25-14(24)13(3)4/h3,5-12H2,1-2,4H3,(H3,18,19,20,21,22,23)
InChIKeyZTUTZOJKHJWHOM-UHFFFAOYSA-N
XLogP2.83
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 20337589
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CID 23463406
CID 23463406
CID 23463407
CID 23463407
CID 23463430
CID 23463430
CID 23463431
CID 23463431
CID 23463433
CID 23463433
CID 53858461
CID 53858461
CID 54059440
CID 54059440
CID 57128454
CID 57128454
CID 57271283
CID 57271283
CID 59235520
CID 59235520

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate (CID 59235525) is 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1.
What is the InChIKey of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is ZTUTZOJKHJWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-5-7-9-18-15-21-16(19-10-8-6-2)23-17(22-15)20-11-12-25-14(24)13(3)4/h3,5-12H2,1-2,4H3,(H3,18,19,20,21,22,23).
What are the key properties of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate?
2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 350.47 g/mol, XLogP of 2.83, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59235525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).