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

C20H36N6O2 — CID 59235521

IUPAC5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C20H36N6O2/c1-5-7-12-21-18-24-19(22-13-8-6-2)26-20(25-18)23-14-10-9-11-15-28-17(27)16(3)4/h3,5-15H2,1-2,4H3,(H3,21,22,23,24,25,26)
InChIKeyKCMDNLZPJBKAEK-UHFFFAOYSA-N
MW392.55 g/mol
LogP4.00
Rot. Bonds16

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

5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate (PubChem CID 59235521) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate
PubChem CID59235521
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C20H36N6O2/c1-5-7-12-21-18-24-19(22-13-8-6-2)26-20(25-18)23-14-10-9-11-15-28-17(27)16(3)4/h3,5-15H2,1-2,4H3,(H3,21,22,23,24,25,26)
InChIKeyKCMDNLZPJBKAEK-UHFFFAOYSA-N
XLogP4.00
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate (CID 59235521) is 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCNc1nc(NCCCC)nc(NCCCC)n1.
What is the InChIKey of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate?
The InChIKey is KCMDNLZPJBKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-5-7-12-21-18-24-19(22-13-8-6-2)26-20(25-18)23-14-10-9-11-15-28-17(27)16(3)4/h3,5-15H2,1-2,4H3,(H3,21,22,23,24,25,26).
What are the key properties of 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate?
5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate has a molecular weight of 392.55 g/mol, XLogP of 4.00, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 59235521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).