diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate

C17H19N3O4 — CID 13060478

IUPACdiethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncnc2ccc(C)cc12)C(=O)OCC
InChIInChI=1S/C17H19N3O4/c1-4-23-16(21)13(17(22)24-5-2)9-18-15-12-8-11(3)6-7-14(12)19-10-20-15/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyPNQFHMLXIDTJEX-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.36
Rot. Bonds6

About diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate

diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate (PubChem CID 13060478) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate
PubChem CID13060478
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namediethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncnc2ccc(C)cc12)C(=O)OCC
InChIInChI=1S/C17H19N3O4/c1-4-23-16(21)13(17(22)24-5-2)9-18-15-12-8-11(3)6-7-14(12)19-10-20-15/h6-10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyPNQFHMLXIDTJEX-UHFFFAOYSA-N
XLogP2.36
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate (CID 13060478) is diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ncnc2ccc(C)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate?
The InChIKey is PNQFHMLXIDTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-23-16(21)13(17(22)24-5-2)9-18-15-12-8-11(3)6-7-14(12)19-10-20-15/h6-10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate has a molecular weight of 329.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-methylquinazolin-4-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 13060478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).