ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C23H24BrN5O3 — CID 54202462

IUPACethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H24BrN5O3/c1-3-32-22(31)14-29(2)11-5-8-21(30)27-18-9-10-20-19(13-18)23(26-15-25-20)28-17-7-4-6-16(24)12-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyPQFBMYDNUKQCCE-UHFFFAOYSA-N
MW498.38 g/mol
LogP4.13
Rot. Bonds9

About ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 54202462) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
PubChem CID54202462
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC Nameethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C23H24BrN5O3/c1-3-32-22(31)14-29(2)11-5-8-21(30)27-18-9-10-20-19(13-18)23(26-15-25-20)28-17-7-4-6-16(24)12-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyPQFBMYDNUKQCCE-UHFFFAOYSA-N
XLogP4.13
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-[[4-(3-bromoanilino)-3-cyanoquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54365575
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
cyclopropylmethyl 2-[[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54148841
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
CID 88567720
CID 88567720
ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270063
2-imidazol-1-ylethyl (E)-5-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoate
CID 57478985
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 54202462) is ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOC(=O)CN(C)CC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
The InChIKey is PQFBMYDNUKQCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-3-32-22(31)14-29(2)11-5-8-21(30)27-18-9-10-20-19(13-18)23(26-15-25-20)28-17-7-4-6-16(24)12-17/h4-10,12-13,15H,3,11,14H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 498.38 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 54202462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).