6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine

C69H77BBr2Cl3N13O8S3 — CID 165083210

IUPAC6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine
SMILESC.C.CC(N)c1ccccc1.CC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.Clc1ncnc2ccc(Br)cc12
InChIInChI=1S/C22H20ClN5O2S.C16H14BrN3.C13H20BClN2O6S2.C8H4BrClN2.C8H11N.2CH4/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;9-5-1-2-7-6(3-5)8(10)12-4-11-7;1-7(9)8-5-3-2-4-6-8;;/h3-14,28H,1-2H3,(H,25,26,27);2-11H,1H3,(H,18,19,20);7-8H,1-6H3;1-4H;2-7H,9H2,1H3;2*1H4
InChIKeyVLSXNZHEZUPSGQ-UHFFFAOYSA-N
MW1589.64 g/mol
LogP16.24
Rot. Bonds14

About 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine

6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine (PubChem CID 165083210) has the molecular formula C69H77BBr2Cl3N13O8S3 and a molecular weight of 1589.64 g/mol. Its IUPAC name is 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine.

Molecular Properties

Compound Name6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine
PubChem CID165083210
Molecular FormulaC69H77BBr2Cl3N13O8S3
Molecular Weight1589.64 g/mol
Exact Mass1585.27
IUPAC Name6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine
SMILESC.C.CC(N)c1ccccc1.CC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.Clc1ncnc2ccc(Br)cc12
InChIInChI=1S/C22H20ClN5O2S.C16H14BrN3.C13H20BClN2O6S2.C8H4BrClN2.C8H11N.2CH4/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;9-5-1-2-7-6(3-5)8(10)12-4-11-7;1-7(9)8-5-3-2-4-6-8;;/h3-14,28H,1-2H3,(H,25,26,27);2-11H,1H3,(H,18,19,20);7-8H,1-6H3;1-4H;2-7H,9H2,1H3;2*1H4
InChIKeyVLSXNZHEZUPSGQ-UHFFFAOYSA-N
XLogP16.24
TPSA289.35 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001589.64
LogP ≤ 516.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine with MolForge

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Related Compounds

5-bromo-3-fluoro-6-methylpyridin-2-amine;N-(5-bromo-3-fluoro-6-methyl-2-pyridinyl)-2-chlorobenzenesulfonamide;2-chlorobenzenethiol;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-2-fluoroquinazoline;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;methane;dihydrate;hydrochloride
CID 157227517
CID 157326432
CID 157326432
5-bromo-3-fluoro-6-methylpyridin-2-amine;N-(5-bromo-3-fluoro-6-methyl-2-pyridinyl)-2-chlorobenzenesulfonamide;2-chlorobenzenethiol;2-chloro-N-[3-fluoro-5-(2-fluoroquinazolin-6-yl)-6-methyl-2-pyridinyl]benzenesulfonamide;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;dihydrate;hydrochloride
CID 157500948
3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methylpyridine;bis(6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline);1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-ethyl-4-N-methylcyclohexane-1,4-diamine;N-ethyl-N,4-dimethylcyclohexan-1-amine;8-ethyl-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;1-ethyl-4-methylcyclohexane;4-N-ethyl-4-N-methylcyclohexane-1,4-diamine
CID 157742787
CID 157907053
CID 157907053
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]phenyl]-2-chlorobenzenesulfonamide;4-bromoaniline;tert-butyl N-[4-[[6-(4-aminophenyl)-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenesulfonyl chloride
CID 158886350
5-bromo-3-fluoro-6-methylpyridin-2-amine;N-(5-bromo-3-fluoro-6-methyl-2-pyridinyl)-2-chlorobenzenesulfonamide;2-chlorobenzenesulfinate;6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-2-fluoroquinazoline;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;methane;hydrochloride
CID 158900742
2-Bromo-6-ethylpyridine;6-bromoquinazolin-4-amine;6-(2-chlorophenyl)quinazolin-4-amine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;6-[2-(6-ethyl-2-pyridinyl)-3-pyridinyl]quinazolin-4-amine
CID 158948645
3-bromo-6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-methylpyridine;5-bromo-6-methylpyridin-2-amine;2,3-dichlorobenzenesulfonyl chloride;6-[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline;1-N-[6-[6-[(2,3-dichlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;8-ethyl-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 159127100
N-[[1-(6-bromoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;N-[[1-(6-pyridin-2-ylquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;tributyl(pyridin-2-yl)stannane
CID 159548930
3-bromo-6-[(2-chlorophenyl)sulfonylmethyl]-2-methylpyridine;bis(6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline);1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-ethyl-4-N-methylcyclohexane-1,4-diamine;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-ethyl-N,4-dimethylcyclohexan-1-amine;8-ethyl-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline;1-ethyl-4-methylcyclohexane;methane
CID 159606290
CID 159810194
CID 159810194

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine?
The IUPAC name of 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine (CID 165083210) is 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine.
What is the SMILES notation for 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine?
The canonical SMILES for 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine is C.C.CC(N)c1ccccc1.CC(Nc1ncnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(Cl)c(N(S(C)(=O)=O)S(C)(=O)=O)c2)OC1(C)C.Clc1ncnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine?
The InChIKey is VLSXNZHEZUPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S.C16H14BrN3.C13H20BClN2O6S2.C8H4BrClN2.C8H11N.2CH4/c1-14(15-6-4-3-5-7-15)27-22-18-10-16(8-9-19(18)25-13-26-22)17-11-20(21(23)24-12-17)28-31(2,29)30;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-12(2)13(3,4)23-14(22-12)9-7-10(11(15)16-8-9)17(24(5,18)19)25(6,20)21;9-5-1-2-7-6(3-5)8(10)12-4-11-7;1-7(9)8-5-3-2-4-6-8;;/h3-14,28H,1-2H3,(H,25,26,27);2-11H,1H3,(H,18,19,20);7-8H,1-6H3;1-4H;2-7H,9H2,1H3;2*1H4.
What are the key properties of 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine?
6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine has a molecular weight of 1589.64 g/mol, XLogP of 16.24, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloroquinazoline;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;N-[2-chloro-5-[4-(1-phenylethylamino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide;N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-N-methylsulfonylmethanesulfonamide;methane;1-phenylethanamine is sourced from PubChem (CID 165083210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).