2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide

C12H19N7O — CID 71907827

IUPAC2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O/c1-4-5-6-15-10(20)8(7-13)9-16-11(14)18-12(17-9)19(2)3/h8H,4-6H2,1-3H3,(H,15,20)(H2,14,16,17,18)
InChIKeyQYTBEWSQPHRSLL-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.04
Rot. Bonds6

About 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide

2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide (PubChem CID 71907827) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide.

Molecular Properties

Compound Name2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide
PubChem CID71907827
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide
SMILESCCCCNC(=O)C(C#N)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C12H19N7O/c1-4-5-6-15-10(20)8(7-13)9-16-11(14)18-12(17-9)19(2)3/h8H,4-6H2,1-3H3,(H,15,20)(H2,14,16,17,18)
InChIKeyQYTBEWSQPHRSLL-UHFFFAOYSA-N
XLogP0.04
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide?
The IUPAC name of 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide (CID 71907827) is 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide.
What is the SMILES notation for 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide?
The canonical SMILES for 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide is CCCCNC(=O)C(C#N)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide?
The InChIKey is QYTBEWSQPHRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-4-5-6-15-10(20)8(7-13)9-16-11(14)18-12(17-9)19(2)3/h8H,4-6H2,1-3H3,(H,15,20)(H2,14,16,17,18).
What are the key properties of 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide?
2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide has a molecular weight of 277.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-N-butyl-2-cyanoacetamide is sourced from PubChem (CID 71907827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).