diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate

C18H22N4O4 — CID 13060475

IUPACdiethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(N(C)C)nc2ccccc12)C(=O)OCC
InChIInChI=1S/C18H22N4O4/c1-5-25-16(23)13(17(24)26-6-2)11-19-15-12-9-7-8-10-14(12)20-18(21-15)22(3)4/h7-11H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyVNVXJOROZNNLTA-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.12
Rot. Bonds7

About diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate (PubChem CID 13060475) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
PubChem CID13060475
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namediethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc(N(C)C)nc2ccccc12)C(=O)OCC
InChIInChI=1S/C18H22N4O4/c1-5-25-16(23)13(17(24)26-6-2)11-19-15-12-9-7-8-10-14(12)20-18(21-15)22(3)4/h7-11H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyVNVXJOROZNNLTA-UHFFFAOYSA-N
XLogP2.12
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate (CID 13060475) is diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1nc(N(C)C)nc2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
The InChIKey is VNVXJOROZNNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-5-25-16(23)13(17(24)26-6-2)11-19-15-12-9-7-8-10-14(12)20-18(21-15)22(3)4/h7-11H,5-6H2,1-4H3,(H,19,20,21).
What are the key properties of diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate has a molecular weight of 358.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 13060475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).