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

C12H20N6O — CID 2178367

IUPAC2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESC=CCNc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O/c1-2-5-13-10-15-11(14-6-9-19)17-12(16-10)18-7-3-4-8-18/h2,19H,1,3-9H2,(H2,13,14,15,16,17)
InChIKeyXPCGTGLUYKYDKX-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.47
Rot. Bonds7

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

2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 2178367) has the molecular formula C12H20N6O and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID2178367
Molecular FormulaC12H20N6O
Molecular Weight264.33 g/mol
Exact Mass264.17
IUPAC Name2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol
SMILESC=CCNc1nc(NCCO)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O/c1-2-5-13-10-15-11(14-6-9-19)17-12(16-10)18-7-3-4-8-18/h2,19H,1,3-9H2,(H2,13,14,15,16,17)
InChIKeyXPCGTGLUYKYDKX-UHFFFAOYSA-N
XLogP0.47
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol (CID 2178367) is 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is C=CCNc1nc(NCCO)nc(N2CCCC2)n1.
What is the InChIKey of 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is XPCGTGLUYKYDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O/c1-2-5-13-10-15-11(14-6-9-19)17-12(16-10)18-7-3-4-8-18/h2,19H,1,3-9H2,(H2,13,14,15,16,17).
What are the key properties of 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 264.33 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(prop-2-enylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 2178367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).