3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate

C24H25BrN4O3 — CID 44564192

IUPAC3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
SMILESCN(C)CCCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H25BrN4O3/c1-29(2)11-4-12-32-23(31)10-8-20(30)13-17-7-9-22-21(14-17)24(27-16-26-22)28-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,27,28)/b10-8+
InChIKeyGAKXNKLFSIXQKN-CSKARUKUSA-N
MW497.39 g/mol
LogP4.30
Rot. Bonds10

About 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate

3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate (PubChem CID 44564192) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
PubChem CID44564192
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Name3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate
SMILESCN(C)CCCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H25BrN4O3/c1-29(2)11-4-12-32-23(31)10-8-20(30)13-17-7-9-22-21(14-17)24(27-16-26-22)28-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,27,28)/b10-8+
InChIKeyGAKXNKLFSIXQKN-CSKARUKUSA-N
XLogP4.30
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

(Z)-9-(dimethylamino)-1-[4-(3-iodoanilino)quinazolin-6-yl]non-3-ene-2,5-dione
CID 162127082
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
N-(3-bromophenyl)-7-[4-(dimethylamino)butoxy]quinazolin-4-amine
CID 140994402
N-[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 5329082
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622
propyl 2-[4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]but-2-enoyl-methylamino]acetate
CID 70206753
ethyl 2-[4-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxybutyl-methylamino]acetate
CID 22270003
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate?
The IUPAC name of 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate (CID 44564192) is 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate.
What is the SMILES notation for 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate?
The canonical SMILES for 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate is CN(C)CCCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate?
The InChIKey is GAKXNKLFSIXQKN-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-29(2)11-4-12-32-23(31)10-8-20(30)13-17-7-9-22-21(14-17)24(27-16-26-22)28-19-6-3-5-18(25)15-19/h3,5-10,14-16H,4,11-13H2,1-2H3,(H,26,27,28)/b10-8+.
What are the key properties of 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate?
3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate has a molecular weight of 497.39 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (E)-5-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enoate is sourced from PubChem (CID 44564192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).