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

C22H20Br2ClN3O4 — CID 126333983

IUPACmethyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-12(2)21-27-18-6-5-14(23)9-15(18)22(30)28(21)26-10-13-7-16(24)20(17(25)8-13)32-11-19(29)31-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyWYRZZVBNTLSLIY-LBPRGKRZSA-N
MW585.68 g/mol
LogP5.52
Rot. Bonds7

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

methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate (PubChem CID 126333983) has the molecular formula C22H20Br2ClN3O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
PubChem CID126333983
Molecular FormulaC22H20Br2ClN3O4
Molecular Weight585.68 g/mol
Exact Mass582.95
IUPAC Namemethyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Br)c1
InChIInChI=1S/C22H20Br2ClN3O4/c1-4-12(2)21-27-18-6-5-14(23)9-15(18)22(30)28(21)26-10-13-7-16(24)20(17(25)8-13)32-11-19(29)31-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyWYRZZVBNTLSLIY-LBPRGKRZSA-N
XLogP5.52
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 55.52
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 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]acetate
CID 126321876
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324119
methyl 2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126338721
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126321188
2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126328679
2-[2,6-dibromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126328677
6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367
4-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]methyl]benzoic acid
CID 126318557
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
N-(4-chlorophenyl)-2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126329572
methyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126316323

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate (CID 126333983) is methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate?
The InChIKey is WYRZZVBNTLSLIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20Br2ClN3O4/c1-4-12(2)21-27-18-6-5-14(23)9-15(18)22(30)28(21)26-10-13-7-16(24)20(17(25)8-13)32-11-19(29)31-3/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate?
methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate has a molecular weight of 585.68 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate is sourced from PubChem (CID 126333983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).