2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C15H19N5O — CID 3121126

IUPAC2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCc2ccccc2)nc(OCC)n1
InChIInChI=1S/C15H19N5O/c1-3-10-16-13-18-14(20-15(19-13)21-4-2)17-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H2,16,17,18,19,20)
InChIKeyXHDHCNLILCQLLD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.48
Rot. Bonds8

About 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3121126) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3121126
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCc2ccccc2)nc(OCC)n1
InChIInChI=1S/C15H19N5O/c1-3-10-16-13-18-14(20-15(19-13)21-4-2)17-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H2,16,17,18,19,20)
InChIKeyXHDHCNLILCQLLD-UHFFFAOYSA-N
XLogP2.48
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3121126) is 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCc2ccccc2)nc(OCC)n1.
What is the InChIKey of 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XHDHCNLILCQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-10-16-13-18-14(20-15(19-13)21-4-2)17-11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H2,16,17,18,19,20).
What are the key properties of 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 285.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-ethoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3121126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).