ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate

C16H20N2O3 — CID 12669780

IUPACethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N(C)C1(C)C(=O)OCC
InChIInChI=1S/C16H20N2O3/c1-5-11-18-14(19)12-9-7-8-10-13(12)17(4)16(18,3)15(20)21-6-2/h5,7-10H,1,6,11H2,2-4H3
InChIKeyMQVCDYYOMXSIHL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.04
Rot. Bonds4

About ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate

ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate (PubChem CID 12669780) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate
PubChem CID12669780
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N(C)C1(C)C(=O)OCC
InChIInChI=1S/C16H20N2O3/c1-5-11-18-14(19)12-9-7-8-10-13(12)17(4)16(18,3)15(20)21-6-2/h5,7-10H,1,6,11H2,2-4H3
InChIKeyMQVCDYYOMXSIHL-UHFFFAOYSA-N
XLogP2.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate 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 ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate?
The IUPAC name of ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate (CID 12669780) is ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate.
What is the SMILES notation for ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate?
The canonical SMILES for ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate is C=CCN1C(=O)c2ccccc2N(C)C1(C)C(=O)OCC.
What is the InChIKey of ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate?
The InChIKey is MQVCDYYOMXSIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-11-18-14(19)12-9-7-8-10-13(12)17(4)16(18,3)15(20)21-6-2/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate?
ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-dimethyl-4-oxo-3-prop-2-enylquinazoline-2-carboxylate is sourced from PubChem (CID 12669780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).