methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

C12H18N6O6 — CID 67194763

IUPACmethyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(NCC(=O)OC)nc(NCC(=O)OC)n1
InChIInChI=1S/C12H18N6O6/c1-22-7(19)4-13-10-16-11(14-5-8(20)23-2)18-12(17-10)15-6-9(21)24-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18)
InChIKeyIGEXKBUHVSUOOU-UHFFFAOYSA-N
MW342.31 g/mol
LogP-1.37
Rot. Bonds9

About methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 67194763) has the molecular formula C12H18N6O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID67194763
Molecular FormulaC12H18N6O6
Molecular Weight342.31 g/mol
Exact Mass342.13
IUPAC Namemethyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(NCC(=O)OC)nc(NCC(=O)OC)n1
InChIInChI=1S/C12H18N6O6/c1-22-7(19)4-13-10-16-11(14-5-8(20)23-2)18-12(17-10)15-6-9(21)24-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18)
InChIKeyIGEXKBUHVSUOOU-UHFFFAOYSA-N
XLogP-1.37
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 67194763) is methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(NCC(=O)OC)nc(NCC(=O)OC)n1.
What is the InChIKey of methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is IGEXKBUHVSUOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O6/c1-22-7(19)4-13-10-16-11(14-5-8(20)23-2)18-12(17-10)15-6-9(21)24-3/h4-6H2,1-3H3,(H3,13,14,15,16,17,18).
What are the key properties of methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 342.31 g/mol, XLogP of -1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis[(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 67194763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).