6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine

C30H26BBrCl2N6O4 — CID 159214160

IUPAC6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine
SMILESCOc1ccc(Cl)c(-c2ccc3nc(N)ncc3c2)c1.COc1ccc(Cl)c(B(O)O)c1.Nc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C15H12ClN3O.C8H6BrN3.C7H8BClO3/c1-20-11-3-4-13(16)12(7-11)9-2-5-14-10(6-9)8-18-15(17)19-14;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-12-5-2-3-7(9)6(4-5)8(10)11/h2-8H,1H3,(H2,17,18,19);1-4H,(H2,10,11,12);2-4,10-11H,1H3
InChIKeyKQVYCVGBSDCGAF-UHFFFAOYSA-N
MW696.20 g/mol
LogP5.54
Rot. Bonds4

About 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine

6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine (PubChem CID 159214160) has the molecular formula C30H26BBrCl2N6O4 and a molecular weight of 696.20 g/mol. Its IUPAC name is 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine.

Molecular Properties

Compound Name6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine
PubChem CID159214160
Molecular FormulaC30H26BBrCl2N6O4
Molecular Weight696.20 g/mol
Exact Mass694.07
IUPAC Name6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine
SMILESCOc1ccc(Cl)c(-c2ccc3nc(N)ncc3c2)c1.COc1ccc(Cl)c(B(O)O)c1.Nc1ncc2cc(Br)ccc2n1
InChIInChI=1S/C15H12ClN3O.C8H6BrN3.C7H8BClO3/c1-20-11-3-4-13(16)12(7-11)9-2-5-14-10(6-9)8-18-15(17)19-14;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-12-5-2-3-7(9)6(4-5)8(10)11/h2-8H,1H3,(H2,17,18,19);1-4H,(H2,10,11,12);2-4,10-11H,1H3
InChIKeyKQVYCVGBSDCGAF-UHFFFAOYSA-N
XLogP5.54
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180781
6-[2-[2-Chloro-5-(difluoromethoxy)phenyl]pyridin-3-yl]quinazolin-4-amine
CID 118437849
6-[2-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine
CID 118437887
6-(2-Chloro-5-methoxyphenyl)quinazolin-2-amine
CID 58032851
N-(3-chloro-4-methylphenyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180526
N-(3-chlorophenyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180957
N-(4-chlorophenyl)-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181188
6-[2-(2-Chloro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine
CID 118437897
6-[2-(2-Chloro-5-methoxyphenyl)-3-pyridinyl]quinazoline
CID 126758994
6-bromo-N-[4-(2-ethenyl-5-methoxyphenyl)phenyl]quinazolin-2-amine;hydrochloride
CID 141258638
6-[2-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-pyridinyl]quinazolin-4-amine;ethane
CID 144943608
6-(2-Chloro-5-methoxyphenyl)quinazoline
CID 154279819

Frequently Asked Questions

What is the IUPAC name of 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine?
The IUPAC name of 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine (CID 159214160) is 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine.
What is the SMILES notation for 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine?
The canonical SMILES for 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine is COc1ccc(Cl)c(-c2ccc3nc(N)ncc3c2)c1.COc1ccc(Cl)c(B(O)O)c1.Nc1ncc2cc(Br)ccc2n1.
What is the InChIKey of 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine?
The InChIKey is KQVYCVGBSDCGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O.C8H6BrN3.C7H8BClO3/c1-20-11-3-4-13(16)12(7-11)9-2-5-14-10(6-9)8-18-15(17)19-14;9-6-1-2-7-5(3-6)4-11-8(10)12-7;1-12-5-2-3-7(9)6(4-5)8(10)11/h2-8H,1H3,(H2,17,18,19);1-4H,(H2,10,11,12);2-4,10-11H,1H3.
What are the key properties of 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine?
6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine has a molecular weight of 696.20 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoquinazolin-2-amine;(2-chloro-5-methoxyphenyl)boronic acid;6-(2-chloro-5-methoxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 159214160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).