(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal

C12H14N2O — CID 22631280

IUPAC(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal
SMILESCC(C)c1ncc(/C=C/C=C/C=O)cn1
InChIInChI=1S/C12H14N2O/c1-10(2)12-13-8-11(9-14-12)6-4-3-5-7-15/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyZMIMCIRHDGRWKT-GGWOSOGESA-N
MW202.26 g/mol
LogP2.37
Rot. Bonds4

About (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal

(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal (PubChem CID 22631280) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal
PubChem CID22631280
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal
SMILESCC(C)c1ncc(/C=C/C=C/C=O)cn1
InChIInChI=1S/C12H14N2O/c1-10(2)12-13-8-11(9-14-12)6-4-3-5-7-15/h3-10H,1-2H3/b5-3+,6-4+
InChIKeyZMIMCIRHDGRWKT-GGWOSOGESA-N
XLogP2.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal 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 (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal (CID 22631280) is (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal is CC(C)c1ncc(/C=C/C=C/C=O)cn1.
What is the InChIKey of (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal?
The InChIKey is ZMIMCIRHDGRWKT-GGWOSOGESA-N. The full InChI is InChI=1S/C12H14N2O/c1-10(2)12-13-8-11(9-14-12)6-4-3-5-7-15/h3-10H,1-2H3/b5-3+,6-4+.
What are the key properties of (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal?
(2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal has a molecular weight of 202.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-propan-2-ylpyrimidin-5-yl)penta-2,4-dienal is sourced from PubChem (CID 22631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).