dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate

C15H17N3O5 — CID 168567482

IUPACdimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CNC(=O)N2C)C(=O)OC
InChIInChI=1S/C15H17N3O5/c1-18-12-6-4-5-10(9(12)8-16-15(18)21)17-11(14(20)23-3)7-13(19)22-2/h4-7,17H,8H2,1-3H3,(H,16,21)/b11-7+
InChIKeyYHHWMRUFBWIZOA-YRNVUSSQSA-N
MW319.32 g/mol
LogP0.99
Rot. Bonds4

About dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate (PubChem CID 168567482) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate
PubChem CID168567482
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namedimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1CNC(=O)N2C)C(=O)OC
InChIInChI=1S/C15H17N3O5/c1-18-12-6-4-5-10(9(12)8-16-15(18)21)17-11(14(20)23-3)7-13(19)22-2/h4-7,17H,8H2,1-3H3,(H,16,21)/b11-7+
InChIKeyYHHWMRUFBWIZOA-YRNVUSSQSA-N
XLogP0.99
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
CID 168567484
2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610026
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
CID 168567230
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-[[1-oxo-2-(2-pyridin-2-ylethyl)-3H-isoindol-4-yl]amino]but-2-enedioate
CID 168567139
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate (CID 168567482) is dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c1CNC(=O)N2C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate?
The InChIKey is YHHWMRUFBWIZOA-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-18-12-6-4-5-10(9(12)8-16-15(18)21)17-11(14(20)23-3)7-13(19)22-2/h4-7,17H,8H2,1-3H3,(H,16,21)/b11-7+.
What are the key properties of dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate has a molecular weight of 319.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).