6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C14H16FN5O — CID 3146879

IUPAC6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccccc2F)nc(OCC)n1
InChIInChI=1S/C14H16FN5O/c1-3-9-16-12-18-13(20-14(19-12)21-4-2)17-11-8-6-5-7-10(11)15/h3,5-8H,1,4,9H2,2H3,(H2,16,17,18,19,20)
InChIKeySSZHEBRTGWUMJJ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.75
Rot. Bonds7

About 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 3146879) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID3146879
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccccc2F)nc(OCC)n1
InChIInChI=1S/C14H16FN5O/c1-3-9-16-12-18-13(20-14(19-12)21-4-2)17-11-8-6-5-7-10(11)15/h3,5-8H,1,4,9H2,2H3,(H2,16,17,18,19,20)
InChIKeySSZHEBRTGWUMJJ-UHFFFAOYSA-N
XLogP2.75
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.75
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 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 3146879) is 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccccc2F)nc(OCC)n1.
What is the InChIKey of 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SSZHEBRTGWUMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-3-9-16-12-18-13(20-14(19-12)21-4-2)17-11-8-6-5-7-10(11)15/h3,5-8H,1,4,9H2,2H3,(H2,16,17,18,19,20).
What are the key properties of 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 289.31 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-N-(2-fluorophenyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3146879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).