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

C11H17N7O2 — CID 644421

IUPAC[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate
SMILESCC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H17N7O2/c1-8(19)20-7-18(6-12)11-14-9(16(2)3)13-10(15-11)17(4)5/h7H2,1-5H3
InChIKeyNSZNBFUMNXYYMU-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.19
Rot. Bonds5

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

[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate (PubChem CID 644421) has the molecular formula C11H17N7O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate.

Molecular Properties

Compound Name[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate
PubChem CID644421
Molecular FormulaC11H17N7O2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate
SMILESCC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIInChI=1S/C11H17N7O2/c1-8(19)20-7-18(6-12)11-14-9(16(2)3)13-10(15-11)17(4)5/h7H2,1-5H3
InChIKeyNSZNBFUMNXYYMU-UHFFFAOYSA-N
XLogP-0.19
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.19
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate?
The IUPAC name of [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate (CID 644421) is [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate.
What is the SMILES notation for [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate?
The canonical SMILES for [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate is CC(=O)OCN(C#N)c1nc(N(C)C)nc(N(C)C)n1.
What is the InChIKey of [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate?
The InChIKey is NSZNBFUMNXYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O2/c1-8(19)20-7-18(6-12)11-14-9(16(2)3)13-10(15-11)17(4)5/h7H2,1-5H3.
What are the key properties of [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate?
[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate has a molecular weight of 279.30 g/mol, XLogP of -0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-cyanoamino]methyl acetate is sourced from PubChem (CID 644421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).