6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid

C32H28BBrCl2N4O6 — CID 159164032

IUPAC6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid
SMILESCOc1cc(OC)cc(-c2ccc3nc(Cl)ncc3c2)c1.COc1cc(OC)cc(B(O)O)c1.Clc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C16H13ClN2O2.C8H11BO4.C8H4BrClN2/c1-20-13-6-11(7-14(8-13)21-2)10-3-4-15-12(5-10)9-18-16(17)19-15;1-12-7-3-6(9(10)11)4-8(5-7)13-2;9-6-1-2-7-5(3-6)4-11-8(10)12-7/h3-9H,1-2H3;3-5,10-11H,1-2H3;1-4H
InChIKeyKKVRJUAZZDVIRG-UHFFFAOYSA-N
MW726.22 g/mol
LogP6.40
Rot. Bonds6

About 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid

6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid (PubChem CID 159164032) has the molecular formula C32H28BBrCl2N4O6 and a molecular weight of 726.22 g/mol. Its IUPAC name is 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid.

Molecular Properties

Compound Name6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid
PubChem CID159164032
Molecular FormulaC32H28BBrCl2N4O6
Molecular Weight726.22 g/mol
Exact Mass724.07
IUPAC Name6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid
SMILESCOc1cc(OC)cc(-c2ccc3nc(Cl)ncc3c2)c1.COc1cc(OC)cc(B(O)O)c1.Clc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C16H13ClN2O2.C8H11BO4.C8H4BrClN2/c1-20-13-6-11(7-14(8-13)21-2)10-3-4-15-12(5-10)9-18-16(17)19-15;1-12-7-3-6(9(10)11)4-8(5-7)13-2;9-6-1-2-7-5(3-6)4-11-8(10)12-7/h3-9H,1-2H3;3-5,10-11H,1-2H3;1-4H
InChIKeyKKVRJUAZZDVIRG-UHFFFAOYSA-N
XLogP6.40
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.22
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-chloroquinazoline;ethane
CID 143712376
2-[3,5-bis(trideuteriomethoxy)phenyl]-6-bromoquinazoline
CID 172915780
2,8-dichloro-6-(3,5-dimethoxyphenyl)quinazoline
CID 118036174
2-chloro-7-methoxyquinazoline
CID 55251455
4-(3,5-dimethoxyphenyl)-2-hydroxybenzaldehyde
CID 53220512
6-bromo-2-(3-methoxyphenyl)quinoline
CID 53443478
2,5-dichloro-4-(3-methoxy-5-phenylphenyl)pyrimidine
CID 171627180
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethanol;(3-methoxyphenyl)boronic acid;(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethanol
CID 158587134
2,4-dichloro-5-(4-methoxyphenyl)pyrimidine
CID 19735441
[3-(3-methoxyphenyl)phenyl]boronic acid
CID 23005394
7-bromo-3-methoxyisoquinoline
CID 67491766

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid?
The IUPAC name of 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid (CID 159164032) is 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid.
What is the SMILES notation for 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid?
The canonical SMILES for 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid is COc1cc(OC)cc(-c2ccc3nc(Cl)ncc3c2)c1.COc1cc(OC)cc(B(O)O)c1.Clc1ncc2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid?
The InChIKey is KKVRJUAZZDVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2.C8H11BO4.C8H4BrClN2/c1-20-13-6-11(7-14(8-13)21-2)10-3-4-15-12(5-10)9-18-16(17)19-15;1-12-7-3-6(9(10)11)4-8(5-7)13-2;9-6-1-2-7-5(3-6)4-11-8(10)12-7/h3-9H,1-2H3;3-5,10-11H,1-2H3;1-4H.
What are the key properties of 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid?
6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid has a molecular weight of 726.22 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloroquinazoline;2-chloro-6-(3,5-dimethoxyphenyl)quinazoline;(3,5-dimethoxyphenyl)boronic acid is sourced from PubChem (CID 159164032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).