diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate

C16H17N3O5 — CID 13060472

IUPACdiethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(=O)[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C16H17N3O5/c1-3-23-14(20)11(15(21)24-4-2)9-17-13-10-7-5-6-8-12(10)18-16(22)19-13/h5-9H,3-4H2,1-2H3,(H2,17,18,19,22)
InChIKeyRNRUHJMJFJKFIC-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.35
Rot. Bonds6

About diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate (PubChem CID 13060472) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
PubChem CID13060472
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namediethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(=O)[nH]c2ccccc12)C(=O)OCC
InChIInChI=1S/C16H17N3O5/c1-3-23-14(20)11(15(21)24-4-2)9-17-13-10-7-5-6-8-12(10)18-16(22)19-13/h5-9H,3-4H2,1-2H3,(H2,17,18,19,22)
InChIKeyRNRUHJMJFJKFIC-UHFFFAOYSA-N
XLogP1.35
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
CID 10387190
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
4-hydrazinyl-1H-quinazolin-2-one
CID 66485278
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CID 122360524
diethyl 2-[[(2,3-dimethyl-1H-indol-7-yl)amino]methylidene]propanedioate
CID 3954380
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[(1-benzofuran-3-ylamino)methylidene]propanedioate
CID 10709539
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate (CID 13060472) is diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc(=O)[nH]c2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate?
The InChIKey is RNRUHJMJFJKFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-3-23-14(20)11(15(21)24-4-2)9-17-13-10-7-5-6-8-12(10)18-16(22)19-13/h5-9H,3-4H2,1-2H3,(H2,17,18,19,22).
What are the key properties of diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate has a molecular weight of 331.33 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).