ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate

C14H14N2O4 — CID 53243737

IUPACethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
SMILESC=CCn1c(=O)[nH]c2cc(C(=O)OCC)ccc2c1=O
InChIInChI=1S/C14H14N2O4/c1-3-7-16-12(17)10-6-5-9(13(18)20-4-2)8-11(10)15-14(16)19/h3,5-6,8H,1,4,7H2,2H3,(H,15,19)
InChIKeyYIUQMNMBBNMSDY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate

ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate (PubChem CID 53243737) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
PubChem CID53243737
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
SMILESC=CCn1c(=O)[nH]c2cc(C(=O)OCC)ccc2c1=O
InChIInChI=1S/C14H14N2O4/c1-3-7-16-12(17)10-6-5-9(13(18)20-4-2)8-11(10)15-14(16)19/h3,5-6,8H,1,4,7H2,2H3,(H,15,19)
InChIKeyYIUQMNMBBNMSDY-UHFFFAOYSA-N
XLogP1.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate 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 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
2,4-dioxo-N-(2-phenylethyl)-3-prop-2-enyl-1H-quinazoline-7-carboxamide
CID 3297643
7-methylsulfonyl-3-prop-2-enyl-1H-quinazoline-2,4-dione
CID 58157998
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415
methyl 4-methyl-2-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)amino]pentanoate
CID 51276353
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 55994336
methyl 3-[6-(butylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091974
N-(2-ethylphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31262354
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate (CID 53243737) is ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate is C=CCn1c(=O)[nH]c2cc(C(=O)OCC)ccc2c1=O.
What is the InChIKey of ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate?
The InChIKey is YIUQMNMBBNMSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-7-16-12(17)10-6-5-9(13(18)20-4-2)8-11(10)15-14(16)19/h3,5-6,8H,1,4,7H2,2H3,(H,15,19).
What are the key properties of ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate?
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 53243737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).