3-methylbutanal;1,3,5-triazine-2,4,6-triamine

C8H16N6O — CID 174622860

IUPAC3-methylbutanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CC=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H10O.C3H6N6/c1-5(2)3-4-6;4-1-7-2(5)9-3(6)8-1/h4-5H,3H2,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyDZKNRXRVPLMMCE-UHFFFAOYSA-N
MW212.26 g/mol
LogP-0.15
Rot. Bonds2

About 3-methylbutanal;1,3,5-triazine-2,4,6-triamine

3-methylbutanal;1,3,5-triazine-2,4,6-triamine (PubChem CID 174622860) has the molecular formula C8H16N6O and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-methylbutanal;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name3-methylbutanal;1,3,5-triazine-2,4,6-triamine
PubChem CID174622860
Molecular FormulaC8H16N6O
Molecular Weight212.26 g/mol
Exact Mass212.14
IUPAC Name3-methylbutanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CC=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C5H10O.C3H6N6/c1-5(2)3-4-6;4-1-7-2(5)9-3(6)8-1/h4-5H,3H2,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyDZKNRXRVPLMMCE-UHFFFAOYSA-N
XLogP-0.15
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methylbutanal;1,3,5-triazine-2,4,6-triamine with MolForge

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

Launch Full Analysis

Related Compounds

Acetaldehyde;1,3,5-triazine-2,4,6-triamine
CID 157760702
Butanal;1,3,5-triazine-2,4,6-triamine
CID 158433749
Butanal;1,3,5-triazine-2,4,6-triamine
CID 159216238
Propanal;1,3,5-triazine-2,4,6-triamine
CID 159401069
Propanal;1,3,5-triazine-2,4,6-triamine
CID 160300368
Pentanal;1,3,5-triazine-2,4,6-triamine
CID 160626555
Formaldehyde;2-methyl-1-(2-methylpropoxy)propane;1,3,5-triazine-2,4,6-triamine
CID 161160905
2-Methylpropanal;1,3,5-triazine-2,4,6-triamine
CID 161371102
4-Methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine
CID 175295242

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanal;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 3-methylbutanal;1,3,5-triazine-2,4,6-triamine (CID 174622860) is 3-methylbutanal;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 3-methylbutanal;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 3-methylbutanal;1,3,5-triazine-2,4,6-triamine is CC(C)CC=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of 3-methylbutanal;1,3,5-triazine-2,4,6-triamine?
The InChIKey is DZKNRXRVPLMMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C3H6N6/c1-5(2)3-4-6;4-1-7-2(5)9-3(6)8-1/h4-5H,3H2,1-2H3;(H6,4,5,6,7,8,9).
What are the key properties of 3-methylbutanal;1,3,5-triazine-2,4,6-triamine?
3-methylbutanal;1,3,5-triazine-2,4,6-triamine has a molecular weight of 212.26 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanal;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 174622860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).