[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

C9H11N7O — CID 12641787

IUPAC[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C)c1nc(OCC#N)nc(N(C)C#N)n1
InChIInChI=1S/C9H11N7O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h5H2,1-3H3
InChIKeyHPFDQDAZQBMLJI-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.24
Rot. Bonds4

About [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide

[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (PubChem CID 12641787) has the molecular formula C9H11N7O and a molecular weight of 233.23 g/mol. Its IUPAC name is [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.

Molecular Properties

Compound Name[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
PubChem CID12641787
Molecular FormulaC9H11N7O
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide
SMILESCN(C)c1nc(OCC#N)nc(N(C)C#N)n1
InChIInChI=1S/C9H11N7O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h5H2,1-3H3
InChIKeyHPFDQDAZQBMLJI-UHFFFAOYSA-N
XLogP-0.24
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The IUPAC name of [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide (CID 12641787) is [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide.
What is the SMILES notation for [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The canonical SMILES for [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is CN(C)c1nc(OCC#N)nc(N(C)C#N)n1.
What is the InChIKey of [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
The InChIKey is HPFDQDAZQBMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O/c1-15(2)7-12-8(16(3)6-11)14-9(13-7)17-5-4-10/h5H2,1-3H3.
What are the key properties of [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide?
[4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide has a molecular weight of 233.23 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethoxy)-6-(dimethylamino)-1,3,5-triazin-2-yl]-methylcyanamide is sourced from PubChem (CID 12641787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).