6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid

C28H24BBrN6O4 — CID 158456255

IUPAC6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid
SMILESCOc1cc(-c2ccncc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccncc1
InChIInChI=1S/C14H11N3O.C9H7BrN2O.C5H6BNO2/c1-18-13-7-11(10-2-4-15-5-3-10)6-12-8-16-9-17-14(12)13;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-6(9)5-1-3-7-4-2-5/h2-9H,1H3;2-5H,1H3;1-4,8-9H
InChIKeyHEPJUPDYOZCDOI-UHFFFAOYSA-N
MW599.25 g/mol
LogP3.86
Rot. Bonds4

About 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid

6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid (PubChem CID 158456255) has the molecular formula C28H24BBrN6O4 and a molecular weight of 599.25 g/mol. Its IUPAC name is 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid
PubChem CID158456255
Molecular FormulaC28H24BBrN6O4
Molecular Weight599.25 g/mol
Exact Mass598.11
IUPAC Name6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid
SMILESCOc1cc(-c2ccncc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccncc1
InChIInChI=1S/C14H11N3O.C9H7BrN2O.C5H6BNO2/c1-18-13-7-11(10-2-4-15-5-3-10)6-12-8-16-9-17-14(12)13;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-6(9)5-1-3-7-4-2-5/h2-9H,1H3;2-5H,1H3;1-4,8-9H
InChIKeyHEPJUPDYOZCDOI-UHFFFAOYSA-N
XLogP3.86
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.25
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(8-Methoxy-4-methylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323035
6-(6-Methoxy-3-pyridinyl)-4-methyl-8-(oxan-4-yloxy)quinazoline
CID 155540675
(2-Bromophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
CID 177376243
(2-Bromo-4-fluorophenyl)-[2-methoxy-5-[4-methyl-8-(oxan-4-yloxy)quinazolin-6-yl]-3-pyridinyl]diazene
CID 177376249
6-(2-Fluorophenyl)-8-methoxy-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 117658886
4-[6-(2-Fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazolin-4-yl]morpholine
CID 117658887
6-(2-fluorophenyl)-8-methoxy-N,N-dimethyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658888
6-(2-Fluorophenyl)-8-methoxy-4-(4-methylpiperazin-1-yl)-2-pyridin-3-ylquinazoline
CID 117658889
6-(2-fluorophenyl)-8-methoxy-N-(2-methoxyethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658890
6-(3-Fluorophenyl)-8-methoxy-4-piperidin-1-yl-2-pyridin-3-ylquinazoline
CID 117658903
4-[6-(3-Fluorophenyl)-8-methoxy-2-pyridin-3-ylquinazolin-4-yl]morpholine
CID 117658904
6-(3-fluorophenyl)-8-methoxy-N,N-dimethyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658905

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid?
The IUPAC name of 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid (CID 158456255) is 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid.
What is the SMILES notation for 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid?
The canonical SMILES for 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid is COc1cc(-c2ccncc2)cc2cncnc12.COc1cc(Br)cc2cncnc12.OB(O)c1ccncc1.
What is the InChIKey of 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid?
The InChIKey is HEPJUPDYOZCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O.C9H7BrN2O.C5H6BNO2/c1-18-13-7-11(10-2-4-15-5-3-10)6-12-8-16-9-17-14(12)13;1-13-8-3-7(10)2-6-4-11-5-12-9(6)8;8-6(9)5-1-3-7-4-2-5/h2-9H,1H3;2-5H,1H3;1-4,8-9H.
What are the key properties of 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid?
6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid has a molecular weight of 599.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxyquinazoline;8-methoxy-6-pyridin-4-ylquinazoline;pyridin-4-ylboronic acid is sourced from PubChem (CID 158456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).