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

C8H14N6O4 — CID 45029484

IUPACmethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(N(C)O)nc(N(C)O)n1
InChIInChI=1S/C8H14N6O4/c1-13(16)7-10-6(9-4-5(15)18-3)11-8(12-7)14(2)17/h16-17H,4H2,1-3H3,(H,9,10,11,12)
InChIKeyKAUQRWOUOJGTFF-UHFFFAOYSA-N
MW258.24 g/mol
LogP-0.89
Rot. Bonds5

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

methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 45029484) has the molecular formula C8H14N6O4 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID45029484
Molecular FormulaC8H14N6O4
Molecular Weight258.24 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CNc1nc(N(C)O)nc(N(C)O)n1
InChIInChI=1S/C8H14N6O4/c1-13(16)7-10-6(9-4-5(15)18-3)11-8(12-7)14(2)17/h16-17H,4H2,1-3H3,(H,9,10,11,12)
InChIKeyKAUQRWOUOJGTFF-UHFFFAOYSA-N
XLogP-0.89
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate with MolForge

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Related Compounds

Glycine, N,N'-(6-chloro-s-triazine-2,4-diyl)di-, diethyl ester
CID 96521
Glycine, N,N'-(6-chloro-s-triazine-2,4-diyl)di-
CID 23007
methyl N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate
CID 935000
Ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate
CID 46226432
Eglinazine-ethyl
CID 81091
2-({4-[(Carboxymethyl)amino]-6-(diethylamino)-1,3,5-triazin-2-YL}amino)acetic acid
CID 714181
2,2'-((6-Ethoxy-1,3,5-triazine-2,4-diyl)bis(azanediyl))diacetic acid
CID 1878712
1,3,5-Triazine-2,4,6-triyltrisglycine
CID 17802206
2-[[4-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 54314700
Trimethyl 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]triacetate
CID 67194763
Ethyl ({4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl}amino)acetate
CID 56696110
Methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62859804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate (CID 45029484) is methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CNc1nc(N(C)O)nc(N(C)O)n1.
What is the InChIKey of methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is KAUQRWOUOJGTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O4/c1-13(16)7-10-6(9-4-5(15)18-3)11-8(12-7)14(2)17/h16-17H,4H2,1-3H3,(H,9,10,11,12).
What are the key properties of methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 258.24 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 45029484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).