(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid

C22H20Br2ClN3O4 — CID 126316099

IUPAC(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-11(2)20-27-18-6-5-14(23)8-16(18)21(29)28(20)26-10-13-7-15(25)9-17(24)19(13)32-12(3)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)/t11-,12+/m1/s1
InChIKeyOIWMDSXFMIAOIP-NEPJUHHUSA-N
MW585.68 g/mol
LogP5.82
Rot. Bonds7

About (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid

(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid (PubChem CID 126316099) has the molecular formula C22H20Br2ClN3O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
PubChem CID126316099
Molecular FormulaC22H20Br2ClN3O4
Molecular Weight585.68 g/mol
Exact Mass582.95
IUPAC Name(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-11(2)20-27-18-6-5-14(23)8-16(18)21(29)28(20)26-10-13-7-15(25)9-17(24)19(13)32-12(3)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)/t11-,12+/m1/s1
InChIKeyOIWMDSXFMIAOIP-NEPJUHHUSA-N
XLogP5.82
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[2-bromo-6-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoate
CID 126337307
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126340134
6-bromo-3-[[3-bromo-5-chloro-2-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126334238
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126307472
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126317125
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126337735
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126342619
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
CID 126333983
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid (CID 126316099) is (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
The InChIKey is OIWMDSXFMIAOIP-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H20Br2ClN3O4/c1-4-11(2)20-27-18-6-5-14(23)8-16(18)21(29)28(20)26-10-13-7-15(25)9-17(24)19(13)32-12(3)22(30)31/h5-12H,4H2,1-3H3,(H,30,31)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid?
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid has a molecular weight of 585.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126316099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).