2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol

C8H12ClN5O — CID 2054853

IUPAC2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESC=CCNc1nc(Cl)nc(NCCO)n1
InChIInChI=1S/C8H12ClN5O/c1-2-3-10-7-12-6(9)13-8(14-7)11-4-5-15/h2,15H,1,3-5H2,(H2,10,11,12,13,14)
InChIKeyAOGBXIDSHSWUMJ-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.53
Rot. Bonds6

About 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 2054853) has the molecular formula C8H12ClN5O and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID2054853
Molecular FormulaC8H12ClN5O
Molecular Weight229.67 g/mol
Exact Mass229.07
IUPAC Name2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESC=CCNc1nc(Cl)nc(NCCO)n1
InChIInChI=1S/C8H12ClN5O/c1-2-3-10-7-12-6(9)13-8(14-7)11-4-5-15/h2,15H,1,3-5H2,(H2,10,11,12,13,14)
InChIKeyAOGBXIDSHSWUMJ-UHFFFAOYSA-N
XLogP0.53
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.53
H-Bond Donors ≤ 53
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-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol (CID 2054853) is 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol is C=CCNc1nc(Cl)nc(NCCO)n1.
What is the InChIKey of 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is AOGBXIDSHSWUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O/c1-2-3-10-7-12-6(9)13-8(14-7)11-4-5-15/h2,15H,1,3-5H2,(H2,10,11,12,13,14).
What are the key properties of 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 229.67 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 2054853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).