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

C7H14N6O — CID 161371102

IUPAC2-methylpropanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)C=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C4H8O.C3H6N6/c1-4(2)3-5;4-1-7-2(5)9-3(6)8-1/h3-4H,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyVQLVXTXSTAERBK-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.54
Rot. Bonds1

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

2-methylpropanal;1,3,5-triazine-2,4,6-triamine (PubChem CID 161371102) has the molecular formula C7H14N6O and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-methylpropanal;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-methylpropanal;1,3,5-triazine-2,4,6-triamine
PubChem CID161371102
Molecular FormulaC7H14N6O
Molecular Weight198.23 g/mol
Exact Mass198.12
IUPAC Name2-methylpropanal;1,3,5-triazine-2,4,6-triamine
SMILESCC(C)C=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C4H8O.C3H6N6/c1-4(2)3-5;4-1-7-2(5)9-3(6)8-1/h3-4H,1-2H3;(H6,4,5,6,7,8,9)
InChIKeyVQLVXTXSTAERBK-UHFFFAOYSA-N
XLogP-0.54
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-methylpropanal;1,3,5-triazine-2,4,6-triamine (CID 161371102) is 2-methylpropanal;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-methylpropanal;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-methylpropanal;1,3,5-triazine-2,4,6-triamine is CC(C)C=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of 2-methylpropanal;1,3,5-triazine-2,4,6-triamine?
The InChIKey is VQLVXTXSTAERBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C3H6N6/c1-4(2)3-5;4-1-7-2(5)9-3(6)8-1/h3-4H,1-2H3;(H6,4,5,6,7,8,9).
What are the key properties of 2-methylpropanal;1,3,5-triazine-2,4,6-triamine?
2-methylpropanal;1,3,5-triazine-2,4,6-triamine has a molecular weight of 198.23 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 161371102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).