ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate

C23H23BrN4O4 — CID 150328696

IUPACethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCC(=O)OCC
InChIInChI=1S/C23H23BrN4O4/c1-3-21(29)28-19-12-17-18(13-20(19)32-10-6-9-22(30)31-4-2)25-14-26-23(17)27-16-8-5-7-15(24)11-16/h3,5,7-8,11-14H,1,4,6,9-10H2,2H3,(H,28,29)(H,25,26,27)
InChIKeyGPENOHOILLIXKA-UHFFFAOYSA-N
MW499.37 g/mol
LogP4.98
Rot. Bonds10

About ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate

ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate (PubChem CID 150328696) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
PubChem CID150328696
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Nameethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCC(=O)OCC
InChIInChI=1S/C23H23BrN4O4/c1-3-21(29)28-19-12-17-18(13-20(19)32-10-6-9-22(30)31-4-2)25-14-26-23(17)27-16-8-5-7-15(24)11-16/h3,5,7-8,11-14H,1,4,6,9-10H2,2H3,(H,28,29)(H,25,26,27)
InChIKeyGPENOHOILLIXKA-UHFFFAOYSA-N
XLogP4.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 69320575
N-[4-(3-bromoanilino)-7-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 69314895
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
CID 22269925
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187
ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
CID 56997297
ethyl 2-[4-[3-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 22270177
ethyl 4-[4-[3-[6-amino-4-(3-bromoanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]butanoate
CID 22269897
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-hydroxy-4-[4-(3-methylanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypentanamide
CID 141463657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate?
The IUPAC name of ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate (CID 150328696) is ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate is C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate?
The InChIKey is GPENOHOILLIXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-3-21(29)28-19-12-17-18(13-20(19)32-10-6-9-22(30)31-4-2)25-14-26-23(17)27-16-8-5-7-15(24)11-16/h3,5,7-8,11-14H,1,4,6,9-10H2,2H3,(H,28,29)(H,25,26,27).
What are the key properties of ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate?
ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate has a molecular weight of 499.37 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutanoate is sourced from PubChem (CID 150328696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).