ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate

C11H18N6O2 — CID 79047847

IUPACethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1nc(N)nc(N)n1
InChIInChI=1S/C11H18N6O2/c1-3-5-17(7-9(18)19-4-2)6-8-14-10(12)16-11(13)15-8/h3H,1,4-7H2,2H3,(H4,12,13,14,15,16)
InChIKeyIMJAPQUHBMYBAD-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.41
Rot. Bonds7

About ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate

ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate (PubChem CID 79047847) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
PubChem CID79047847
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Nameethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1nc(N)nc(N)n1
InChIInChI=1S/C11H18N6O2/c1-3-5-17(7-9(18)19-4-2)6-8-14-10(12)16-11(13)15-8/h3H,1,4-7H2,2H3,(H4,12,13,14,15,16)
InChIKeyIMJAPQUHBMYBAD-UHFFFAOYSA-N
XLogP-0.41
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl-prop-2-enylamino]acetate
CID 78964769
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate
CID 62013535
ethyl 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78979130
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
ethyl 2-[prop-2-enyl(1,3-thiazol-4-ylmethyl)amino]acetate
CID 78925765
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600
ethyl 2-[(5-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977896
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate (CID 79047847) is ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1nc(N)nc(N)n1.
What is the InChIKey of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate?
The InChIKey is IMJAPQUHBMYBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-3-5-17(7-9(18)19-4-2)6-8-14-10(12)16-11(13)15-8/h3H,1,4-7H2,2H3,(H4,12,13,14,15,16).
What are the key properties of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate has a molecular weight of 266.30 g/mol, XLogP of -0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 79047847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).