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

C22H21BrClN3O4 — CID 126307472

IUPAC(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C22H21BrClN3O4/c1-4-12(2)20-26-18-7-6-15(23)10-16(18)21(28)27(20)25-11-14-5-8-19(17(24)9-14)31-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m1/s1
InChIKeyDYBMUSONNKDMBM-OLZOCXBDSA-N
MW506.78 g/mol
LogP5.06
Rot. Bonds7

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

(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid (PubChem CID 126307472) has the molecular formula C22H21BrClN3O4 and a molecular weight of 506.78 g/mol. Its IUPAC name is (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
PubChem CID126307472
Molecular FormulaC22H21BrClN3O4
Molecular Weight506.78 g/mol
Exact Mass505.04
IUPAC Name(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1
InChIInChI=1S/C22H21BrClN3O4/c1-4-12(2)20-26-18-7-6-15(23)10-16(18)21(28)27(20)25-11-14-5-8-19(17(24)9-14)31-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m1/s1
InChIKeyDYBMUSONNKDMBM-OLZOCXBDSA-N
XLogP5.06
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126336635
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126325440
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307614
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126317125
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126315884
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
ethyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]propanoate
CID 126319744
methyl (2S)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126328344
methyl (2R)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126328346
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126325202
6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126332645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid (CID 126307472) is (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is DYBMUSONNKDMBM-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H21BrClN3O4/c1-4-12(2)20-26-18-7-6-15(23)10-16(18)21(28)27(20)25-11-14-5-8-19(17(24)9-14)31-13(3)22(29)30/h5-13H,4H2,1-3H3,(H,29,30)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid?
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 506.78 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 126307472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).