methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

C24H26BrN3O5 — CID 126317108

IUPACmethyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C24H26BrN3O5/c1-5-6-10-21-27-19-12-11-17(25)13-18(19)23(29)28(21)26-14-16-8-7-9-20(31-3)22(16)33-15(2)24(30)32-4/h7-9,11-15H,5-6,10H2,1-4H3/t15-/m0/s1
InChIKeyCVXUMRKOBRQYJJ-HNNXBMFYSA-N
MW516.39 g/mol
LogP4.33
Rot. Bonds9

About methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate

methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (PubChem CID 126317108) has the molecular formula C24H26BrN3O5 and a molecular weight of 516.39 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
PubChem CID126317108
Molecular FormulaC24H26BrN3O5
Molecular Weight516.39 g/mol
Exact Mass515.11
IUPAC Namemethyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC
InChIInChI=1S/C24H26BrN3O5/c1-5-6-10-21-27-19-12-11-17(25)13-18(19)23(29)28(21)26-14-16-8-7-9-20(31-3)22(16)33-15(2)24(30)32-4/h7-9,11-15H,5-6,10H2,1-4H3/t15-/m0/s1
InChIKeyCVXUMRKOBRQYJJ-HNNXBMFYSA-N
XLogP4.33
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126325771
(2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126326248
ethyl (2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126294632
methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126281862
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126329407
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
CID 126310795
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126316292
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126322747

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate (CID 126317108) is methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
The InChIKey is CVXUMRKOBRQYJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26BrN3O5/c1-5-6-10-21-27-19-12-11-17(25)13-18(19)23(29)28(21)26-14-16-8-7-9-20(31-3)22(16)33-15(2)24(30)32-4/h7-9,11-15H,5-6,10H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate?
methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate has a molecular weight of 516.39 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate is sourced from PubChem (CID 126317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).