4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride

C38H38Br2Cl2N10 — CID 158195817

IUPAC4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride
SMILESCCCCNc1nc(Cl)nc2c(Br)cccc12.CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl.N#Cc1ccc(N)cc1
InChIInChI=1S/C19H18BrN5.C12H13BrClN3.C7H6N2.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;1-2-3-7-15-11-8-5-4-6-9(13)10(8)16-12(14)17-11;8-5-6-1-3-7(9)4-2-6;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);4-6H,2-3,7H2,1H3,(H,15,16,17);1-4H,9H2;1H
InChIKeyVRTKVKFXVQTPAH-UHFFFAOYSA-N
MW865.51 g/mol
LogP11.04
Rot. Bonds10

About 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride

4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride (PubChem CID 158195817) has the molecular formula C38H38Br2Cl2N10 and a molecular weight of 865.51 g/mol. Its IUPAC name is 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride
PubChem CID158195817
Molecular FormulaC38H38Br2Cl2N10
Molecular Weight865.51 g/mol
Exact Mass862.10
IUPAC Name4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride
SMILESCCCCNc1nc(Cl)nc2c(Br)cccc12.CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl.N#Cc1ccc(N)cc1
InChIInChI=1S/C19H18BrN5.C12H13BrClN3.C7H6N2.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;1-2-3-7-15-11-8-5-4-6-9(13)10(8)16-12(14)17-11;8-5-6-1-3-7(9)4-2-6;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);4-6H,2-3,7H2,1H3,(H,15,16,17);1-4H,9H2;1H
InChIKeyVRTKVKFXVQTPAH-UHFFFAOYSA-N
XLogP11.04
TPSA161.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.51
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-chloroquinazolin-4-amine
CID 63548020
4-[3-[[4-[(6-Bromoquinazolin-4-yl)amino]piperidin-1-yl]methyl]azetidin-1-yl]benzonitrile
CID 168273652
4-N-benzyl-2-N-[(3-bromophenyl)methyl]quinazoline-2,4-diamine
CID 45382118
2-N,4-N-dibenzyl-8-bromoquinazoline-2,4-diamine
CID 46850882
N-[2-[3-bromo-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine;bromozinc(1+);cyclohexane;N-[2-[3-cyclohexyl-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 162072496
CID 139086535
CID 139086535
2-(3-Bromophenyl)-N-(1-phenylethyl)quinazolin-4-amine
CID 24718762
N-(1-benzylpiperidin-4-yl)-6-bromo-2-chloroquinazolin-4-amine
CID 44507938
2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine
CID 46086052
4-N-benzyl-2-N-(2-bromophenyl)quinazoline-2,4-diamine
CID 45108363
2-N-[4-[[(3-bromophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57715238
2-N-[4-[[2-(3-bromophenyl)ethylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57715380

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride?
The IUPAC name of 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride (CID 158195817) is 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride?
The canonical SMILES for 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride is CCCCNc1nc(Cl)nc2c(Br)cccc12.CCCCNc1nc(Nc2ccc(C#N)cc2)nc2c(Br)cccc12.Cl.N#Cc1ccc(N)cc1.
What is the InChIKey of 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride?
The InChIKey is VRTKVKFXVQTPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5.C12H13BrClN3.C7H6N2.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;1-2-3-7-15-11-8-5-4-6-9(13)10(8)16-12(14)17-11;8-5-6-1-3-7(9)4-2-6;/h4-10H,2-3,11H2,1H3,(H2,22,23,24,25);4-6H,2-3,7H2,1H3,(H,15,16,17);1-4H,9H2;1H.
What are the key properties of 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride?
4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride has a molecular weight of 865.51 g/mol, XLogP of 11.04, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzonitrile;4-[[8-bromo-4-(butylamino)quinazolin-2-yl]amino]benzonitrile;8-bromo-N-butyl-2-chloroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 158195817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).