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

C23H23Br2N3O5 — CID 126341629

IUPAC(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C23H23Br2N3O5/c1-5-12(2)21-27-18-7-6-15(24)9-17(18)22(29)28(21)26-11-14-8-16(25)10-19(32-4)20(14)33-13(3)23(30)31/h6-13H,5H2,1-4H3,(H,30,31)/t12-,13-/m1/s1
InChIKeyOMSKDQMRWXHLOP-CHWSQXEVSA-N
MW581.26 g/mol
LogP5.18
Rot. Bonds8

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

(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126341629) has the molecular formula C23H23Br2N3O5 and a molecular weight of 581.26 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
PubChem CID126341629
Molecular FormulaC23H23Br2N3O5
Molecular Weight581.26 g/mol
Exact Mass579.00
IUPAC Name(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)O
InChIInChI=1S/C23H23Br2N3O5/c1-5-12(2)21-27-18-7-6-15(24)9-17(18)22(29)28(21)26-11-14-8-16(25)10-19(32-4)20(14)33-13(3)23(30)31/h6-13H,5H2,1-4H3,(H,30,31)/t12-,13-/m1/s1
InChIKeyOMSKDQMRWXHLOP-CHWSQXEVSA-N
XLogP5.18
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
methyl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126331230
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311079
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
(2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126336756
4-[[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126332960
(2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126326248
(2S)-2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]propanoic acid
CID 126316099
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126321287
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330268

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid (CID 126341629) is (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?
The InChIKey is OMSKDQMRWXHLOP-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H23Br2N3O5/c1-5-12(2)21-27-18-7-6-15(24)9-17(18)22(29)28(21)26-11-14-8-16(25)10-19(32-4)20(14)33-13(3)23(30)31/h6-13H,5H2,1-4H3,(H,30,31)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid?
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 581.26 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126341629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).