(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal

C11H12N2O2 — CID 146590347

IUPAC(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal
SMILESCC(=O)/C(C=O)=C(\C)c1cnc(C)nc1
InChIInChI=1S/C11H12N2O2/c1-7(11(6-14)8(2)15)10-4-12-9(3)13-5-10/h4-6H,1-3H3/b11-7+
InChIKeyGGUGLAKLLGVXMX-YRNVUSSQSA-N
MW204.23 g/mol
LogP1.35
Rot. Bonds3

About (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal

(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal (PubChem CID 146590347) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal.

Molecular Properties

Compound Name(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal
PubChem CID146590347
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal
SMILESCC(=O)/C(C=O)=C(\C)c1cnc(C)nc1
InChIInChI=1S/C11H12N2O2/c1-7(11(6-14)8(2)15)10-4-12-9(3)13-5-10/h4-6H,1-3H3/b11-7+
InChIKeyGGUGLAKLLGVXMX-YRNVUSSQSA-N
XLogP1.35
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal 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

2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone
CID 57220184
iodo 2-methylpyrimidine-5-carboxylate
CID 147193556
2-amino-1-(2-methylpyrimidin-5-yl)ethanone
CID 82594840
(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
CID 177284984
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
1-[6-(6-methyl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]ethanone
CID 118351652
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
4-(methylamino)-1-(2-methylpyrimidin-5-yl)butan-1-one
CID 83818309
N'-hydroxy-2-methylpyrimidine-5-carboximidamide
CID 177352508
1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 146940341
1-(6-methyl-3-pyridinyl)ethanone;hydrochloride
CID 67521674

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal?
The IUPAC name of (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal (CID 146590347) is (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal.
What is the SMILES notation for (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal?
The canonical SMILES for (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal is CC(=O)/C(C=O)=C(\C)c1cnc(C)nc1.
What is the InChIKey of (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal?
The InChIKey is GGUGLAKLLGVXMX-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7(11(6-14)8(2)15)10-4-12-9(3)13-5-10/h4-6H,1-3H3/b11-7+.
What are the key properties of (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal?
(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal has a molecular weight of 204.23 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal is sourced from PubChem (CID 146590347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).