4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride

C19H19BrClN5 — CID 121439522

IUPAC4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride
SMILESCCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl
InChIInChI=1S/C19H18BrN5.ClH/c1-2-3-11-22-18-15-5-4-6-16(20)17(15)24-19(25-18)23-14-9-7-13(12-21)8-10-14;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);1H
InChIKeyPMIFJISQRUMJKI-UHFFFAOYSA-N
MW432.75 g/mol
LogP5.64
Rot. Bonds6

About 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride

4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride (PubChem CID 121439522) has the molecular formula C19H19BrClN5 and a molecular weight of 432.75 g/mol. Its IUPAC name is 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride
PubChem CID121439522
Molecular FormulaC19H19BrClN5
Molecular Weight432.75 g/mol
Exact Mass431.05
IUPAC Name4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride
SMILESCCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl
InChIInChI=1S/C19H18BrN5.ClH/c1-2-3-11-22-18-15-5-4-6-16(20)17(15)24-19(25-18)23-14-9-7-13(12-21)8-10-14;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);1H
InChIKeyPMIFJISQRUMJKI-UHFFFAOYSA-N
XLogP5.64
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-[(4-amino-8-trimethylstannylquinazolin-2-yl)amino]benzonitrile
CID 140735823
4-(decylamino)benzonitrile
CID 23349332
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
CID 90052897
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289
8-bromo-N-(4-ethoxyphenyl)quinazolin-4-amine
CID 110434524
2-N-(4-fluorophenyl)-4-N-propylquinazoline-2,4-diamine
CID 91966173
4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80738325
4-(2-ethylbutylamino)-2-(4-fluoro-3-methylanilino)quinazoline-8-carbonitrile
CID 160517168

Frequently Asked Questions

What is the IUPAC name of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride?
The IUPAC name of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride (CID 121439522) is 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride is CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl.
What is the InChIKey of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride?
The InChIKey is PMIFJISQRUMJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5.ClH/c1-2-3-11-22-18-15-5-4-6-16(20)17(15)24-19(25-18)23-14-9-7-13(12-21)8-10-14;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);1H.
What are the key properties of 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride?
4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride has a molecular weight of 432.75 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;hydrochloride is sourced from PubChem (CID 121439522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).