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

C10H18N6O4 — CID 46226432

IUPACethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N(C)O)nc(N(C)O)n1
InChIInChI=1S/C10H18N6O4/c1-5-20-7(17)6-14(2)8-11-9(15(3)18)13-10(12-8)16(4)19/h18-19H,5-6H2,1-4H3
InChIKeyCNPLFKGWJMQVDU-UHFFFAOYSA-N
MW286.29 g/mol
LogP-0.48
Rot. Bonds6

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

ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate (PubChem CID 46226432) has the molecular formula C10H18N6O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate
PubChem CID46226432
Molecular FormulaC10H18N6O4
Molecular Weight286.29 g/mol
Exact Mass286.14
IUPAC Nameethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)c1nc(N(C)O)nc(N(C)O)n1
InChIInChI=1S/C10H18N6O4/c1-5-20-7(17)6-14(2)8-11-9(15(3)18)13-10(12-8)16(4)19/h18-19H,5-6H2,1-4H3
InChIKeyCNPLFKGWJMQVDU-UHFFFAOYSA-N
XLogP-0.48
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate (CID 46226432) is ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate is CCOC(=O)CN(C)c1nc(N(C)O)nc(N(C)O)n1.
What is the InChIKey of ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate?
The InChIKey is CNPLFKGWJMQVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O4/c1-5-20-7(17)6-14(2)8-11-9(15(3)18)13-10(12-8)16(4)19/h18-19H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate?
ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate has a molecular weight of 286.29 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate is sourced from PubChem (CID 46226432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).