5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

C53H60BBrN8O6 — CID 165014132

IUPAC5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.COc1cc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cnc1OC.COc1cc(Br)cnc1OC
InChIInChI=1S/C23H22N4O2.C22H26BN3O2.C7H8BrNO2.CH4/c1-15(16-7-5-4-6-8-16)27-22-19-11-17(9-10-20(19)25-14-26-22)18-12-21(28-2)23(29-3)24-13-18;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-10-6-3-5(8)4-9-7(6)11-2;/h4-15H,1-3H3,(H,25,26,27);6-15H,1-5H3,(H,24,25,26);3-4H,1-2H3;1H4
InChIKeyKDQFNIQWUAPPJC-UHFFFAOYSA-N
MW995.83 g/mol
LogP11.48
Rot. Bonds12

About 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine

5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (PubChem CID 165014132) has the molecular formula C53H60BBrN8O6 and a molecular weight of 995.83 g/mol. Its IUPAC name is 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.

Molecular Properties

Compound Name5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
PubChem CID165014132
Molecular FormulaC53H60BBrN8O6
Molecular Weight995.83 g/mol
Exact Mass994.39
IUPAC Name5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
SMILESC.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.COc1cc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cnc1OC.COc1cc(Br)cnc1OC
InChIInChI=1S/C23H22N4O2.C22H26BN3O2.C7H8BrNO2.CH4/c1-15(16-7-5-4-6-8-16)27-22-19-11-17(9-10-20(19)25-14-26-22)18-12-21(28-2)23(29-3)24-13-18;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-10-6-3-5(8)4-9-7(6)11-2;/h4-15H,1-3H3,(H,25,26,27);6-15H,1-5H3,(H,24,25,26);3-4H,1-2H3;1H4
InChIKeyKDQFNIQWUAPPJC-UHFFFAOYSA-N
XLogP11.48
TPSA156.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.83
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine with MolForge

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Related Compounds

US9969749, Example 1-38
CID 121254791
US9969749, Example 1-69
CID 130446894
6-(5,6-dimethoxypyridin-3-yl)-N-(1-phenylethyl)quinazolin-4-amine
CID 164556550
N-[(2S)-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-2-methylbutyl]-6-(8-fluoroquinolin-6-yl)pyrimidin-4-amine
CID 134289023
6-bromo-8-methoxyquinazoline;3-(8-methoxyquinazolin-6-yl)aniline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[3-[6-[3-[3-(trifluoromethyl)anilino]phenyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 161425322
N-benzyl-6-(5,6-dimethoxy-3-pyridinyl)quinazolin-4-amine
CID 169491213
6-(5-methoxy-3-pyridinyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 71179842
4-N-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-8-methylquinolin-3-yl]propyl]-5-[(E)-2-(3-methoxy-2-pyridinyl)ethenyl]-6-methylpyrimidine-2,4-diamine
CID 76903286
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-quinolin-6-ylpyrimidin-4-amine
CID 89868860
8-[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 117909895
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine
CID 118982612
N-[(2S)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)propyl]-6-(8-methylquinolin-6-yl)pyrimidin-4-amine
CID 118982614

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The IUPAC name of 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine (CID 165014132) is 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine.
What is the SMILES notation for 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The canonical SMILES for 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is C.CC(Nc1ncnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.COc1cc(-c2ccc3ncnc(NC(C)c4ccccc4)c3c2)cnc1OC.COc1cc(Br)cnc1OC.
What is the InChIKey of 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
The InChIKey is KDQFNIQWUAPPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2.C22H26BN3O2.C7H8BrNO2.CH4/c1-15(16-7-5-4-6-8-16)27-22-19-11-17(9-10-20(19)25-14-26-22)18-12-21(28-2)23(29-3)24-13-18;1-15(16-9-7-6-8-10-16)26-20-18-13-17(11-12-19(18)24-14-25-20)23-27-21(2,3)22(4,5)28-23;1-10-6-3-5(8)4-9-7(6)11-2;/h4-15H,1-3H3,(H,25,26,27);6-15H,1-5H3,(H,24,25,26);3-4H,1-2H3;1H4.
What are the key properties of 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine?
5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine has a molecular weight of 995.83 g/mol, XLogP of 11.48, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethoxypyridine;6-(5,6-dimethoxy-3-pyridinyl)-N-(1-phenylethyl)quinazolin-4-amine;methane;N-(1-phenylethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine is sourced from PubChem (CID 165014132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).