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

C9H12N6O2S — CID 742236

IUPACmethyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C9H12N6O2S/c1-11-7-12-8(14-9(13-7)18-3)15(5-10)4-6(16)17-2/h4H2,1-3H3,(H,11,12,13,14)
InChIKeyNLLODRWSQHSMCM-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.10
Rot. Bonds5

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

methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 742236) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
PubChem CID742236
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Namemethyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate
SMILESCNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C9H12N6O2S/c1-11-7-12-8(14-9(13-7)18-3)15(5-10)4-6(16)17-2/h4H2,1-3H3,(H,11,12,13,14)
InChIKeyNLLODRWSQHSMCM-UHFFFAOYSA-N
XLogP0.10
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
CID 27195365
(2S)-2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
CID 27195368
methyl 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]acetate
CID 654168
methyl (2S)-2-[cyano-[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 912172
methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]acetate
CID 3321692
2-chloroethoxymethyl-[4-(dimethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]cyanamide
CID 611073
2-[[4-[methyl(prop-2-enyl)amino]-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]ethyl N-methylcarbamate
CID 21434545
methyl 3-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]propanoate
CID 80798105
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
methyl 2-[(4-aminopyrimidin-2-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 116796877
methyl 3-[[4-(methylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 80885885
methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-methylphosphanylamino]acetate
CID 172513771

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate (CID 742236) is methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1.
What is the InChIKey of methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is NLLODRWSQHSMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-11-7-12-8(14-9(13-7)18-3)15(5-10)4-6(16)17-2/h4H2,1-3H3,(H,11,12,13,14).
What are the key properties of methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 268.30 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-(methylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 742236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).