(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide

C19H15BrN4O2 — CID 5329078

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
SMILESCC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H15BrN4O2/c1-12(25)5-8-18(26)23-15-6-7-17-16(10-15)19(22-11-21-17)24-14-4-2-3-13(20)9-14/h2-11H,1H3,(H,23,26)(H,21,22,24)/b8-5+
InChIKeyGOZHWVCSXUTKRE-VMPITWQZSA-N
MW411.26 g/mol
LogP4.22
Rot. Bonds5

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide (PubChem CID 5329078) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
PubChem CID5329078
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
SMILESCC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H15BrN4O2/c1-12(25)5-8-18(26)23-15-6-7-17-16(10-15)19(22-11-21-17)24-14-4-2-3-13(20)9-14/h2-11H,1H3,(H,23,26)(H,21,22,24)/b8-5+
InChIKeyGOZHWVCSXUTKRE-VMPITWQZSA-N
XLogP4.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(1-methyl-4-nitroimidazol-2-yl)methyl]azanium
CID 75243949
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
[4-(3-bromoanilino)quinazolin-6-yl] (E)-4-amino-4-oxobut-2-enoate
CID 67583918
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
CID 18176145
CID 88567720
CID 88567720
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide (CID 5329078) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide is CC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide?
The InChIKey is GOZHWVCSXUTKRE-VMPITWQZSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-12(25)5-8-18(26)23-15-6-7-17-16(10-15)19(22-11-21-17)24-14-4-2-3-13(20)9-14/h2-11H,1H3,(H,23,26)(H,21,22,24)/b8-5+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide has a molecular weight of 411.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide is sourced from PubChem (CID 5329078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).