[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate

C18H13BrN4O3 — CID 67583918

IUPAC[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C/C(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)21-10-22-18)26-17(25)7-6-16(20)24/h1-10H,(H2,20,24)(H,21,22,23)/b7-6+
InChIKeyNSFAKKRKMJIVAX-VOTSOKGWSA-N
MW413.23 g/mol
LogP3.08
Rot. Bonds5

About [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate

[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate (PubChem CID 67583918) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
PubChem CID67583918
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
SMILESNC(=O)/C=C/C(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)21-10-22-18)26-17(25)7-6-16(20)24/h1-10H,(H2,20,24)(H,21,22,23)/b7-6+
InChIKeyNSFAKKRKMJIVAX-VOTSOKGWSA-N
XLogP3.08
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate?
The IUPAC name of [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate (CID 67583918) is [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate is NC(=O)/C=C/C(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate?
The InChIKey is NSFAKKRKMJIVAX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)21-10-22-18)26-17(25)7-6-16(20)24/h1-10H,(H2,20,24)(H,21,22,23)/b7-6+.
What are the key properties of [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate?
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate has a molecular weight of 413.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 67583918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).