4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine

C9H16N6O2 — CID 175295242

IUPAC4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CC(=O)C=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C6H10O2.C3H6N6/c1-5(2)3-6(8)4-7;4-1-7-2(5)9-3(6)8-1/h4-5H,3H2,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyPAMXQQUOOHVEEH-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.58
Rot. Bonds3

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

4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine (PubChem CID 175295242) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine
PubChem CID175295242
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CC(=O)C=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C6H10O2.C3H6N6/c1-5(2)3-6(8)4-7;4-1-7-2(5)9-3(6)8-1/h4-5H,3H2,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyPAMXQQUOOHVEEH-UHFFFAOYSA-N
XLogP-0.58
TPSA150.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Butanal;1,3,5-triazine-2,4,6-triamine
CID 159216238
Pentanal;1,3,5-triazine-2,4,6-triamine
CID 160626555
Acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine
CID 160765128
Oxaldehyde;pentanedial;1,3,5-triazine-2,4,6-triamine
CID 172729988
3-Methylbutanal;1,3,5-triazine-2,4,6-triamine
CID 174622860

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine (CID 175295242) is 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine is CC(C)CC(=O)C=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine?
The InChIKey is PAMXQQUOOHVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C3H6N6/c1-5(2)3-6(8)4-7;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 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine?
4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine has a molecular weight of 240.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxopentanal;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 175295242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).