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

C18H13BrN4O3 — CID 5329079

IUPAC(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)20-10-21-18)22-16(24)6-7-17(25)26/h1-10H,(H,22,24)(H,25,26)(H,20,21,23)/b7-6+
InChIKeyDZDCQTBAAQYSND-VOTSOKGWSA-N
MW413.23 g/mol
LogP3.72
Rot. Bonds5

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

(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 5329079) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
PubChem CID5329079
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)20-10-21-18)22-16(24)6-7-17(25)26/h1-10H,(H,22,24)(H,25,26)(H,20,21,23)/b7-6+
InChIKeyDZDCQTBAAQYSND-VOTSOKGWSA-N
XLogP3.72
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
Pd 168393
CID 4708
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
N-(4-Phenylamino-quinazolin-6-YL)-acrylamide
CID 10401956
PD 174265
CID 4709
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[methyl(prop-2-en-1-yl)amino]but-2-ynamide
CID 5328959
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-enamide
CID 5328982
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
N-(3-bromophenyl)quinazolin-4-amine
CID 735125
4-N-(3-bromophenyl)-6-N-methylquinazoline-4,6-diamine
CID 5328203
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
CID 5328976

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid (CID 5329079) is (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is DZDCQTBAAQYSND-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)20-10-21-18)22-16(24)6-7-17(25)26/h1-10H,(H,22,24)(H,25,26)(H,20,21,23)/b7-6+.
What are the key properties of (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 413.23 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5329079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).