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

C10H14N6O3 — CID 654168

IUPACmethyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3
InChIKeyHQNSDNQQUVTAHW-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.59
Rot. Bonds5

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

methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 654168) has the molecular formula C10H14N6O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
PubChem CID654168
Molecular FormulaC10H14N6O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1
InChIInChI=1S/C10H14N6O3/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3
InChIKeyHQNSDNQQUVTAHW-UHFFFAOYSA-N
XLogP-0.59
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

Methyl [[4,6-bis(isopropylamino)-1,3,5-triazin-2-yl](cyano)amino]acetate
CID 826236
[(4,6-Bis(dimethylamino)-[1,3,5]triazin-2-yl)(cyano)amino]acetic acid, ethyl ester
CID 3327151
Methyl 2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
CID 742275
methyl N-cyano-N-[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]glycinate
CID 716441
methyl N-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]glycinate
CID 935000
methyl 2-(N-(4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl)cyanamido)acetate
CID 753811
2-[Cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate
CID 3094799
[Cyano-(4-isopropylamino-6-methoxy-[1,3,5]triazin-2-yl)-amino]-acetic acid methyl ester
CID 785950
Ethyl 2-[[4,6-bis[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]-methylamino]acetate
CID 46226432
methyl N-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-N-cyanoalaninate
CID 3100746
Glycine, N-(4,6-bis(dimethylamino)-s-triazin-2-yl)-N-methyl-
CID 47295
Ethyl 2-[cyano-(4,6-dimethyl-1,3,5-triazin-2-yl)amino]acetate
CID 1587470

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate (CID 654168) is methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is HQNSDNQQUVTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O3/c1-15(2)8-12-9(14-10(13-8)19-4)16(6-11)5-7(17)18-3/h5H2,1-4H3.
What are the key properties of methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 266.26 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 654168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).