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

C11H16N6O3 — CID 3094799

IUPAC2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCOc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1
InChIInChI=1S/C11H16N6O3/c1-8(18)20-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)19-4/h5-6H2,1-4H3
InChIKeyWFPUIDCAXCSGNQ-UHFFFAOYSA-N
MW280.29 g/mol
LogP-0.20
Rot. Bonds6

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

2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate (PubChem CID 3094799) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate
PubChem CID3094799
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Name2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate
SMILESCOc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1
InChIInChI=1S/C11H16N6O3/c1-8(18)20-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)19-4/h5-6H2,1-4H3
InChIKeyWFPUIDCAXCSGNQ-UHFFFAOYSA-N
XLogP-0.20
TPSA104.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 5-0.20
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

[(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
[Cyano-(4-dimethylamino-6-methoxy-[1,3,5]triazin-2-yl)-amino]-acetic acid methyl ester
CID 654168
2-{Cyano[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]amino}ethyl acetate
CID 14792742
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
Ethyl(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)cyanamide
CID 6463463
Ethyl ({4-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-1,3,5-triazin-2-yl}amino)acetate
CID 56696110
(4,6-Dimethoxy-1,3,5-triazin-2-yl)-(2-ethoxy-2-oxoethyl)-dimethylazanium
CID 58898170
2-[[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]-methylamino]ethyl 2,2-dimethylbutanoate
CID 59440521
Methyl 2-[[4,6-bis[bis(2-methoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 67194953
Ethyl 2-[[4,6-bis[(2-ethoxy-2-oxoethyl)amino]-1,3,5-triazin-2-yl]amino]acetate
CID 70637836

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate?
The IUPAC name of 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate (CID 3094799) is 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate?
The canonical SMILES for 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate is COc1nc(N(C)C)nc(N(C#N)CCOC(C)=O)n1.
What is the InChIKey of 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate?
The InChIKey is WFPUIDCAXCSGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-8(18)20-6-5-17(7-12)10-13-9(16(2)3)14-11(15-10)19-4/h5-6H2,1-4H3.
What are the key properties of 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate?
2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate has a molecular weight of 280.29 g/mol, XLogP of -0.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl acetate is sourced from PubChem (CID 3094799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).