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

C21H19BrClN3O4 — CID 126287094

IUPACmethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C21H19BrClN3O4/c1-4-19-25-17-7-5-14(22)10-16(17)20(27)26(19)24-11-13-9-15(23)6-8-18(13)30-12(2)21(28)29-3/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyMOHFMQCNONGJTG-LBPRGKRZSA-N
MW492.76 g/mol
LogP4.20
Rot. Bonds6

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

methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate (PubChem CID 126287094) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
PubChem CID126287094
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Namemethyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC
InChIInChI=1S/C21H19BrClN3O4/c1-4-19-25-17-7-5-14(22)10-16(17)20(27)26(19)24-11-13-9-15(23)6-8-18(13)30-12(2)21(28)29-3/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyMOHFMQCNONGJTG-LBPRGKRZSA-N
XLogP4.20
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126316292
methyl (2R)-2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126325771
methyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoate
CID 126290675
methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
CID 126310795
methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
methyl (2S)-2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate
CID 126330454
methyl (2R)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126305997
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126291934
methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306
ethyl (2R)-2-[1-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126292505
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate (CID 126287094) is methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
The InChIKey is MOHFMQCNONGJTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c1-4-19-25-17-7-5-14(22)10-16(17)20(27)26(19)24-11-13-9-15(23)6-8-18(13)30-12(2)21(28)29-3/h5-12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate?
methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate has a molecular weight of 492.76 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]propanoate is sourced from PubChem (CID 126287094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).