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

C18H15BrN4O — CID 5328982

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H15BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h2-11H,1H3,(H,22,24)(H,20,21,23)/b4-2+
InChIKeyJPHUTKJINPEEPQ-DUXPYHPUSA-N
MW383.25 g/mol
LogP4.65
Rot. Bonds4

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

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide (PubChem CID 5328982) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide
PubChem CID5328982
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H15BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h2-11H,1H3,(H,22,24)(H,20,21,23)/b4-2+
InChIKeyJPHUTKJINPEEPQ-DUXPYHPUSA-N
XLogP4.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide (CID 5328982) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide is C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide?
The InChIKey is JPHUTKJINPEEPQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h2-11H,1H3,(H,22,24)(H,20,21,23)/b4-2+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide has a molecular weight of 383.25 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 5328982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).