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

C11H16N6O3 — CID 785950

IUPACmethyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1
InChIInChI=1S/C11H16N6O3/c1-7(2)13-9-14-10(16-11(15-9)20-4)17(6-12)5-8(18)19-3/h7H,5H2,1-4H3,(H,13,14,15,16)
InChIKeyXLESRFVZAIUXSE-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.16
Rot. Bonds6

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

methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 785950) has the molecular formula C11H16N6O3 and a molecular weight of 280.29 g/mol. Its IUPAC name is methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID785950
Molecular FormulaC11H16N6O3
Molecular Weight280.29 g/mol
Exact Mass280.13
IUPAC Namemethyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCOC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1
InChIInChI=1S/C11H16N6O3/c1-7(2)13-9-14-10(16-11(15-9)20-4)17(6-12)5-8(18)19-3/h7H,5H2,1-4H3,(H,13,14,15,16)
InChIKeyXLESRFVZAIUXSE-UHFFFAOYSA-N
XLogP0.16
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.16
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 785950) is methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate is COC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1.
What is the InChIKey of methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is XLESRFVZAIUXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O3/c1-7(2)13-9-14-10(16-11(15-9)20-4)17(6-12)5-8(18)19-3/h7H,5H2,1-4H3,(H,13,14,15,16).
What are the key properties of methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 280.29 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-methoxy-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 785950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).