2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid

C44H40BCl3N4O4 — CID 159595483

IUPAC2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid
SMILESC.C.COc1cc(-c2ccccc2Cl)cc2cnc(-c3ccccc3)nc12.COc1cc(-c2ccccc2Cl)cc2cnc(Cl)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H15ClN2O.C15H10Cl2N2O.C6H7BO2.2CH4/c1-25-19-12-15(17-9-5-6-10-18(17)22)11-16-13-23-21(24-20(16)19)14-7-3-2-4-8-14;1-20-13-7-9(11-4-2-3-5-12(11)16)6-10-8-18-15(17)19-14(10)13;8-7(9)6-4-2-1-3-5-6;;/h2-13H,1H3;2-8H,1H3;1-5,8-9H;2*1H4
InChIKeyMKTZVRVFLXYWBR-UHFFFAOYSA-N
MW806.00 g/mol
LogP10.88
Rot. Bonds6

About 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid

2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid (PubChem CID 159595483) has the molecular formula C44H40BCl3N4O4 and a molecular weight of 806.00 g/mol. Its IUPAC name is 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid.

Molecular Properties

Compound Name2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid
PubChem CID159595483
Molecular FormulaC44H40BCl3N4O4
Molecular Weight806.00 g/mol
Exact Mass804.22
IUPAC Name2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid
SMILESC.C.COc1cc(-c2ccccc2Cl)cc2cnc(-c3ccccc3)nc12.COc1cc(-c2ccccc2Cl)cc2cnc(Cl)nc12.OB(O)c1ccccc1
InChIInChI=1S/C21H15ClN2O.C15H10Cl2N2O.C6H7BO2.2CH4/c1-25-19-12-15(17-9-5-6-10-18(17)22)11-16-13-23-21(24-20(16)19)14-7-3-2-4-8-14;1-20-13-7-9(11-4-2-3-5-12(11)16)6-10-8-18-15(17)19-14(10)13;8-7(9)6-4-2-1-3-5-6;;/h2-13H,1H3;2-8H,1H3;1-5,8-9H;2*1H4
InChIKeyMKTZVRVFLXYWBR-UHFFFAOYSA-N
XLogP10.88
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.00
LogP ≤ 510.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-8-methoxy-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine
CID 71179936
N-[(2-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180781
N-(3-chloro-4-fluorophenyl)-6-(5-methoxy-3-pyridinyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71274225
4-[2-(6-Amino-5-chloro-3-pyridinyl)-6-[2-fluoro-3-[3-(sulfinatoamino)propyl]phenyl]-8-methoxyquinazolin-4-yl]morpholine
CID 117645506
4-[2-(6-Amino-3-pyridinyl)-6-[6-chloro-2-fluoro-3-[1-fluoro-3-(sulfinatoamino)propyl]phenyl]-8-methoxyquinazolin-4-yl]morpholine
CID 117645646
4-(5-Chloro-2,3-dihydroindol-1-yl)-6-(2-fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazoline
CID 117658220
4-(5-Chloro-2,3-dihydroindol-1-yl)-6-(3-fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazoline
CID 117658221
4-(5-Chloro-2,3-dihydroindol-1-yl)-6-(4-fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazoline
CID 117658222
4-(5-Chloro-2,3-dihydroindol-1-yl)-6-(2,3-difluorophenyl)-8-methoxy-2-pyridin-3-ylquinazoline
CID 117658223
6-(3-chloro-2-fluorophenyl)-8-methoxy-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658231
6-(4-chloro-2-fluorophenyl)-8-methoxy-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658232
6-(5-chloro-2-fluorophenyl)-8-methoxy-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid?
The IUPAC name of 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid (CID 159595483) is 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid.
What is the SMILES notation for 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid?
The canonical SMILES for 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid is C.C.COc1cc(-c2ccccc2Cl)cc2cnc(-c3ccccc3)nc12.COc1cc(-c2ccccc2Cl)cc2cnc(Cl)nc12.OB(O)c1ccccc1.
What is the InChIKey of 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid?
The InChIKey is MKTZVRVFLXYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O.C15H10Cl2N2O.C6H7BO2.2CH4/c1-25-19-12-15(17-9-5-6-10-18(17)22)11-16-13-23-21(24-20(16)19)14-7-3-2-4-8-14;1-20-13-7-9(11-4-2-3-5-12(11)16)6-10-8-18-15(17)19-14(10)13;8-7(9)6-4-2-1-3-5-6;;/h2-13H,1H3;2-8H,1H3;1-5,8-9H;2*1H4.
What are the key properties of 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid?
2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid has a molecular weight of 806.00 g/mol, XLogP of 10.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-chlorophenyl)-8-methoxyquinazoline;6-(2-chlorophenyl)-8-methoxy-2-phenylquinazoline;methane;phenylboronic acid is sourced from PubChem (CID 159595483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).