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

C9H16N6O2 — CID 62013535

IUPACethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H16N6O2/c1-3-17-7(16)5-15(2)4-6-12-8(10)14-9(11)13-6/h3-5H2,1-2H3,(H4,10,11,12,13,14)
InChIKeyDQXIKTFVEOKVLD-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.97
Rot. Bonds5

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

ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate (PubChem CID 62013535) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate
PubChem CID62013535
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Nameethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H16N6O2/c1-3-17-7(16)5-15(2)4-6-12-8(10)14-9(11)13-6/h3-5H2,1-2H3,(H4,10,11,12,13,14)
InChIKeyDQXIKTFVEOKVLD-UHFFFAOYSA-N
XLogP-0.97
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate (CID 62013535) is ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1nc(N)nc(N)n1.
What is the InChIKey of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate?
The InChIKey is DQXIKTFVEOKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-3-17-7(16)5-15(2)4-6-12-8(10)14-9(11)13-6/h3-5H2,1-2H3,(H4,10,11,12,13,14).
What are the key properties of ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate?
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-methylamino]acetate has a molecular weight of 240.27 g/mol, XLogP of -0.97, 5 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-methylamino]acetate is sourced from PubChem (CID 62013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).