[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate

C15H24N6O3S — CID 13377438

IUPAC[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OS(C)(=O)=O)CC2)n1
InChIInChI=1S/C15H24N6O3S/c1-4-8-16-13-18-14(17-9-5-2)20-15(19-13)21-10-6-12(7-11-21)24-25(3,22)23/h4-5,12H,1-2,6-11H2,3H3,(H2,16,17,18,19,20)
InChIKeyDYCWNPAROKWSRW-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.01
Rot. Bonds9

About [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate

[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate (PubChem CID 13377438) has the molecular formula C15H24N6O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate
PubChem CID13377438
Molecular FormulaC15H24N6O3S
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OS(C)(=O)=O)CC2)n1
InChIInChI=1S/C15H24N6O3S/c1-4-8-16-13-18-14(17-9-5-2)20-15(19-13)21-10-6-12(7-11-21)24-25(3,22)23/h4-5,12H,1-2,6-11H2,3H3,(H2,16,17,18,19,20)
InChIKeyDYCWNPAROKWSRW-UHFFFAOYSA-N
XLogP1.01
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxypiperidin-1-yl)-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 13271716
2-N,4-N-bis(prop-2-enyl)-6-(4-propoxypiperidin-1-yl)-1,3,5-triazine-2,4-diamine
CID 56606497
6-(4-butoxypiperidin-1-yl)-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 56616677
6-(4-methoxypiperidin-1-yl)-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 56621604

Frequently Asked Questions

What is the IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate (CID 13377438) is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate is C=CCNc1nc(NCC=C)nc(N2CCC(OS(C)(=O)=O)CC2)n1.
What is the InChIKey of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate?
The InChIKey is DYCWNPAROKWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O3S/c1-4-8-16-13-18-14(17-9-5-2)20-15(19-13)21-10-6-12(7-11-21)24-25(3,22)23/h4-5,12H,1-2,6-11H2,3H3,(H2,16,17,18,19,20).
What are the key properties of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate?
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate has a molecular weight of 368.46 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 13377438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).