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

C16H26N6O2 — CID 15729050

IUPAC[1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate
SMILESC=CCNc1nc(NCCC)nc(N2CCC(OC(C)=O)CC2)n1
InChIInChI=1S/C16H26N6O2/c1-4-8-17-14-19-15(18-9-5-2)21-16(20-14)22-10-6-13(7-11-22)24-12(3)23/h4,13H,1,5-11H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyMCEAZIBJNRRZHJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.82
Rot. Bonds8

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

[1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate (PubChem CID 15729050) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate
PubChem CID15729050
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name[1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate
SMILESC=CCNc1nc(NCCC)nc(N2CCC(OC(C)=O)CC2)n1
InChIInChI=1S/C16H26N6O2/c1-4-8-17-14-19-15(18-9-5-2)21-16(20-14)22-10-6-13(7-11-22)24-12(3)23/h4,13H,1,5-11H2,2-3H3,(H2,17,18,19,20,21)
InChIKeyMCEAZIBJNRRZHJ-UHFFFAOYSA-N
XLogP1.82
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate?
The IUPAC name of [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate (CID 15729050) is [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate is C=CCNc1nc(NCCC)nc(N2CCC(OC(C)=O)CC2)n1.
What is the InChIKey of [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate?
The InChIKey is MCEAZIBJNRRZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-4-8-17-14-19-15(18-9-5-2)21-16(20-14)22-10-6-13(7-11-22)24-12(3)23/h4,13H,1,5-11H2,2-3H3,(H2,17,18,19,20,21).
What are the key properties of [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate?
[1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate has a molecular weight of 334.42 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(prop-2-enylamino)-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] acetate is sourced from PubChem (CID 15729050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).