3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

C25H22BrN3O3 — CID 169157770

IUPAC3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12
InChIInChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAYKMTHHSIUPPLE-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.29
Rot. Bonds8

About 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid

3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 169157770) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
PubChem CID169157770
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12
InChIInChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32)
InChIKeyAYKMTHHSIUPPLE-UHFFFAOYSA-N
XLogP5.29
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[8-bromo-2-(3-bromophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
CID 169157790
3-[[2-(3-bromophenyl)-8-fluoroquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid
CID 169157810
3-[[2-(3-bromophenyl)quinazolin-4-yl]-(2-methoxyethyl)amino]-N-butan-2-ylpropanamide
CID 83281449
3-[[2-(3-bromophenyl)quinazolin-4-yl]-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 42809506
2-(3-bromophenyl)-N-(3-phenylpropyl)quinazolin-4-amine
CID 46086052
3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
CID 42809427
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3-[2-carboxyethyl-(2-pyridin-2-ylquinazolin-4-yl)amino]propanoic acid
CID 59273870
N-[(3-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78916794
3-[[2-(3-bromophenyl)quinazolin-4-yl]-[2-(3,5-dimethyl-1-adamantyl)ethyl]amino]-N-hydrazinylidenepropanimidamide
CID 169157796
3-[[2-(2-chlorophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 83280150
3-[[2-(2-chlorophenyl)quinazolin-4-yl]-(2-phenylethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 83288989

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid (CID 169157770) is 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is O=C(O)CCN(CCc1ccccc1)c1nc(-c2cccc(Br)c2)nc2c(O)cccc12.
What is the InChIKey of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is AYKMTHHSIUPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3/c26-19-9-4-8-18(16-19)24-27-23-20(10-5-11-21(23)30)25(28-24)29(15-13-22(31)32)14-12-17-6-2-1-3-7-17/h1-11,16,30H,12-15H2,(H,31,32).
What are the key properties of 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid?
3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 492.37 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-8-hydroxyquinazolin-4-yl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 169157770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).