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

C22H24BrN5O — CID 5328970

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H24BrN5O/c1-3-28(4-2)12-6-9-21(29)26-18-10-11-20-19(14-18)22(25-15-24-20)27-17-8-5-7-16(23)13-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,29)(H,24,25,27)/b9-6+
InChIKeyPJDCIIPPRINIGB-RMKNXTFCSA-N
MW454.37 g/mol
LogP4.97
Rot. Bonds8

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

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (PubChem CID 5328970) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
PubChem CID5328970
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
SMILESCCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C22H24BrN5O/c1-3-28(4-2)12-6-9-21(29)26-18-10-11-20-19(14-18)22(25-15-24-20)27-17-8-5-7-16(23)13-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,29)(H,24,25,27)/b9-6+
InChIKeyPJDCIIPPRINIGB-RMKNXTFCSA-N
XLogP4.97
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide (CID 5328970) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide is CCN(CC)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
The InChIKey is PJDCIIPPRINIGB-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-3-28(4-2)12-6-9-21(29)26-18-10-11-20-19(14-18)22(25-15-24-20)27-17-8-5-7-16(23)13-17/h5-11,13-15H,3-4,12H2,1-2H3,(H,26,29)(H,24,25,27)/b9-6+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide has a molecular weight of 454.37 g/mol, XLogP of 4.97, 8 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-(diethylamino)but-2-enamide is sourced from PubChem (CID 5328970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).