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

C16H28N6O2 — CID 59235520

IUPAC2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C16H28N6O2/c1-4-7-9-17-14-20-15(18-10-8-5-2)22-16(21-14)19-11-12-24-13(23)6-3/h6H,3-5,7-12H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyCXALLMZWNYGOMU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.44
Rot. Bonds13

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

2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (PubChem CID 59235520) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
PubChem CID59235520
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1
InChIInChI=1S/C16H28N6O2/c1-4-7-9-17-14-20-15(18-10-8-5-2)22-16(21-14)19-11-12-24-13(23)6-3/h6H,3-5,7-12H2,1-2H3,(H3,17,18,19,20,21,22)
InChIKeyCXALLMZWNYGOMU-UHFFFAOYSA-N
XLogP2.44
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.44
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 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate (CID 59235520) is 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNc1nc(NCCCC)nc(NCCCC)n1.
What is the InChIKey of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
The InChIKey is CXALLMZWNYGOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-4-7-9-17-14-20-15(18-10-8-5-2)22-16(21-14)19-11-12-24-13(23)6-3/h6H,3-5,7-12H2,1-2H3,(H3,17,18,19,20,21,22).
What are the key properties of 2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate?
2-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]ethyl prop-2-enoate has a molecular weight of 336.44 g/mol, XLogP of 2.44, 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 prop-2-enoate is sourced from PubChem (CID 59235520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).