(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

C20H18BrN3O4 — CID 126306308

IUPAC(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1
InChIInChI=1S/C20H18BrN3O4/c1-3-18-23-17-8-7-14(21)10-16(17)19(25)24(18)22-11-13-5-4-6-15(9-13)28-12(2)20(26)27/h4-12H,3H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyUVSCKLQGTBCQIP-GFCCVEGCSA-N
MW444.29 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid

(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126306308) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
PubChem CID126306308
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1
InChIInChI=1S/C20H18BrN3O4/c1-3-18-23-17-8-7-14(21)10-16(17)19(25)24(18)22-11-13-5-4-6-15(9-13)28-12(2)20(26)27/h4-12H,3H2,1-2H3,(H,26,27)/t12-/m1/s1
InChIKeyUVSCKLQGTBCQIP-GFCCVEGCSA-N
XLogP3.46
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126311276
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126291934
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
CID 126329758
(2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoic acid
CID 126340853
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126307034
ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid (CID 126306308) is (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)O)c1.
What is the InChIKey of (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is UVSCKLQGTBCQIP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c1-3-18-23-17-8-7-14(21)10-16(17)19(25)24(18)22-11-13-5-4-6-15(9-13)28-12(2)20(26)27/h4-12H,3H2,1-2H3,(H,26,27)/t12-/m1/s1.
What are the key properties of (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid?
(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 444.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126306308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).