3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

C12H21N5O2 — CID 3394887

IUPAC3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESC=CCNc1nc(NC(C)CCO)nc(OCC)n1
InChIInChI=1S/C12H21N5O2/c1-4-7-13-10-15-11(14-9(3)6-8-18)17-12(16-10)19-5-2/h4,9,18H,1,5-8H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyHYHHAQPLAQRMOW-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.05
Rot. Bonds9

About 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol

3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (PubChem CID 3394887) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
PubChem CID3394887
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol
SMILESC=CCNc1nc(NC(C)CCO)nc(OCC)n1
InChIInChI=1S/C12H21N5O2/c1-4-7-13-10-15-11(14-9(3)6-8-18)17-12(16-10)19-5-2/h4,9,18H,1,5-8H2,2-3H3,(H2,13,14,15,16,17)
InChIKeyHYHHAQPLAQRMOW-UHFFFAOYSA-N
XLogP1.05
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.05
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 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The IUPAC name of 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol (CID 3394887) is 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The canonical SMILES for 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is C=CCNc1nc(NC(C)CCO)nc(OCC)n1.
What is the InChIKey of 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
The InChIKey is HYHHAQPLAQRMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-4-7-13-10-15-11(14-9(3)6-8-18)17-12(16-10)19-5-2/h4,9,18H,1,5-8H2,2-3H3,(H2,13,14,15,16,17).
What are the key properties of 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol?
3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 3394887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).