(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one

C19H16BrN3O — CID 44564064

IUPAC(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H16BrN3O/c1-2-4-16(24)9-13-7-8-18-17(10-13)19(22-12-21-18)23-15-6-3-5-14(20)11-15/h2-8,10-12H,9H2,1H3,(H,21,22,23)/b4-2+
InChIKeyCKKXVDUFLGRWTH-DUXPYHPUSA-N
MW382.26 g/mol
LogP4.82
Rot. Bonds5

About (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one

(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one (PubChem CID 44564064) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one
PubChem CID44564064
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one
SMILESC/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C19H16BrN3O/c1-2-4-16(24)9-13-7-8-18-17(10-13)19(22-12-21-18)23-15-6-3-5-14(20)11-15/h2-8,10-12H,9H2,1H3,(H,21,22,23)/b4-2+
InChIKeyCKKXVDUFLGRWTH-DUXPYHPUSA-N
XLogP4.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.82
H-Bond Donors ≤ 51
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)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one (CID 44564064) is (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one is C/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one?
The InChIKey is CKKXVDUFLGRWTH-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-2-4-16(24)9-13-7-8-18-17(10-13)19(22-12-21-18)23-15-6-3-5-14(20)11-15/h2-8,10-12H,9H2,1H3,(H,21,22,23)/b4-2+.
What are the key properties of (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one?
(E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 382.26 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-bromoanilino)quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 44564064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).