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

C23H26N6O4 — CID 56612164

IUPAC[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)C=COO4)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-3-10-24-21-26-22(25-11-4-2)28-23(27-21)29-12-7-18(8-13-29)32-20(30)17-5-6-19-16(15-17)9-14-31-33-19/h3-6,9,14-15,18H,1-2,7-8,10-13H2,(H2,24,25,26,27,28)
InChIKeyPFEOAVMGMARTTN-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.19
Rot. Bonds9

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

[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate (PubChem CID 56612164) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate
PubChem CID56612164
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)C=COO4)CC2)n1
InChIInChI=1S/C23H26N6O4/c1-3-10-24-21-26-22(25-11-4-2)28-23(27-21)29-12-7-18(8-13-29)32-20(30)17-5-6-19-16(15-17)9-14-31-33-19/h3-6,9,14-15,18H,1-2,7-8,10-13H2,(H2,24,25,26,27,28)
InChIKeyPFEOAVMGMARTTN-UHFFFAOYSA-N
XLogP3.19
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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] 1,2-benzodioxine-6-carboxylate?
The IUPAC name of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate (CID 56612164) is [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate.
What is the SMILES notation for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate?
The canonical SMILES for [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate is C=CCNc1nc(NCC=C)nc(N2CCC(OC(=O)c3ccc4c(c3)C=COO4)CC2)n1.
What is the InChIKey of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate?
The InChIKey is PFEOAVMGMARTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-3-10-24-21-26-22(25-11-4-2)28-23(27-21)29-12-7-18(8-13-29)32-20(30)17-5-6-19-16(15-17)9-14-31-33-19/h3-6,9,14-15,18H,1-2,7-8,10-13H2,(H2,24,25,26,27,28).
What are the key properties of [1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate?
[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl] 1,2-benzodioxine-6-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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] 1,2-benzodioxine-6-carboxylate is sourced from PubChem (CID 56612164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).