ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate

C12H22N6O2 — CID 80816508

IUPACethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCNc1nc(NCCC(=O)OCC)nc(N(C)C)n1
InChIInChI=1S/C12H22N6O2/c1-5-13-10-15-11(17-12(16-10)18(3)4)14-8-7-9(19)20-6-2/h5-8H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyVRHCGLXVUOLQKG-UHFFFAOYSA-N
MW282.35 g/mol
LogP0.73
Rot. Bonds8

About ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate

ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 80816508) has the molecular formula C12H22N6O2 and a molecular weight of 282.35 g/mol. Its IUPAC name is ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID80816508
Molecular FormulaC12H22N6O2
Molecular Weight282.35 g/mol
Exact Mass282.18
IUPAC Nameethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCNc1nc(NCCC(=O)OCC)nc(N(C)C)n1
InChIInChI=1S/C12H22N6O2/c1-5-13-10-15-11(17-12(16-10)18(3)4)14-8-7-9(19)20-6-2/h5-8H2,1-4H3,(H2,13,14,15,16,17)
InChIKeyVRHCGLXVUOLQKG-UHFFFAOYSA-N
XLogP0.73
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]butanoate
CID 80915400
ethyl 4-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]butanoate
CID 64574899
ethyl 3-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]propanoate
CID 80816143
ethyl 2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]acetate
CID 80789784
6-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855279
4-N-(2-ethoxy-2-methylpropyl)-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 114944712
4-N-[3-(dimethylamino)propyl]-6-N-ethyl-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80776969
6-(2,2-dimethylhydrazinyl)-2-N-ethyl-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 83027111
ethyl 3-[(5-methoxypyrimidin-2-yl)amino]propanoate
CID 114600536
ethyl 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62858556
2-[[4-(dimethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 67172901
3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2,2-difluoropropan-1-ol
CID 106179421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate (CID 80816508) is ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate is CCNc1nc(NCCC(=O)OCC)nc(N(C)C)n1.
What is the InChIKey of ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is VRHCGLXVUOLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O2/c1-5-13-10-15-11(17-12(16-10)18(3)4)14-8-7-9(19)20-6-2/h5-8H2,1-4H3,(H2,13,14,15,16,17).
What are the key properties of ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate?
ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 282.35 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 80816508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).