(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one

C11H14N2O3 — CID 163773112

IUPAC(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one
SMILESC=c1c(=O)[nH]cn/c1=C/C(OC)=C(\C)OC
InChIInChI=1S/C11H14N2O3/c1-7-9(12-6-13-11(7)14)5-10(16-4)8(2)15-3/h5-6H,1H2,2-4H3,(H,12,13,14)/b9-5+,10-8-
InChIKeyMICOCLFJMYSBOO-SXIMUEDZSA-N
MW222.24 g/mol
LogP-0.51
Rot. Bonds3

About (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one

(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one (PubChem CID 163773112) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one
PubChem CID163773112
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one
SMILESC=c1c(=O)[nH]cn/c1=C/C(OC)=C(\C)OC
InChIInChI=1S/C11H14N2O3/c1-7-9(12-6-13-11(7)14)5-10(16-4)8(2)15-3/h5-6H,1H2,2-4H3,(H,12,13,14)/b9-5+,10-8-
InChIKeyMICOCLFJMYSBOO-SXIMUEDZSA-N
XLogP-0.51
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one 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

methyl 2-(5-ethylidene-6-oxo-1H-pyrimidin-4-ylidene)propanoate
CID 136658234
4-Hydroxypyrano[3,4-d]pyrimidine
CID 137250193
5-[(1E,3E)-2,3-dimethoxypenta-1,3-dienyl]-1H-pyrimidin-6-one
CID 177960853

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one?
The IUPAC name of (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one (CID 163773112) is (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one.
What is the SMILES notation for (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one?
The canonical SMILES for (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one is C=c1c(=O)[nH]cn/c1=C/C(OC)=C(\C)OC.
What is the InChIKey of (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one?
The InChIKey is MICOCLFJMYSBOO-SXIMUEDZSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-9(12-6-13-11(7)14)5-10(16-4)8(2)15-3/h5-6H,1H2,2-4H3,(H,12,13,14)/b9-5+,10-8-.
What are the key properties of (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one?
(4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one has a molecular weight of 222.24 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-2,3-dimethoxybut-2-enylidene]-5-methylidene-1H-pyrimidin-6-one is sourced from PubChem (CID 163773112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).