(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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Related Compounds

Pd 168393
CID 4708
N4-(3-Bromophenyl)quinazoline-4,6-diamine
CID 5328042
N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CID 2776
(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
N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
CID 2426
6-Amino-4-[(3-bromophenyl)amino]-7-(methylamino)quinazoline
CID 4706
PD 174265
CID 4709
7-Amino-4-[(3-bromophenyl)amino]quinazoline
CID 5328045
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-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}prop-2-enamide
CID 5329069

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).