2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid

C18H21N3O6 — CID 70483776

IUPAC2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1ncnc2cc(OC)c(OC)cc12
InChIInChI=1S/C18H21N3O6/c1-5-12(15(17(22)23)18(24)25)21(6-2)16-10-7-13(26-3)14(27-4)8-11(10)19-9-20-16/h7-9H,5-6H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXVVGOTLZHOJGEK-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.31
Rot. Bonds8

About 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid

2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid (PubChem CID 70483776) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid
PubChem CID70483776
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid
SMILESCCC(=C(C(=O)O)C(=O)O)N(CC)c1ncnc2cc(OC)c(OC)cc12
InChIInChI=1S/C18H21N3O6/c1-5-12(15(17(22)23)18(24)25)21(6-2)16-10-7-13(26-3)14(27-4)8-11(10)19-9-20-16/h7-9H,5-6H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXVVGOTLZHOJGEK-UHFFFAOYSA-N
XLogP2.31
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid?
The IUPAC name of 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid (CID 70483776) is 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid.
What is the SMILES notation for 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid?
The canonical SMILES for 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid is CCC(=C(C(=O)O)C(=O)O)N(CC)c1ncnc2cc(OC)c(OC)cc12.
What is the InChIKey of 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid?
The InChIKey is XVVGOTLZHOJGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-5-12(15(17(22)23)18(24)25)21(6-2)16-10-7-13(26-3)14(27-4)8-11(10)19-9-20-16/h7-9H,5-6H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid?
2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid has a molecular weight of 375.38 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6,7-dimethoxyquinazolin-4-yl)-ethylamino]propylidene]propanedioic acid is sourced from PubChem (CID 70483776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).