2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide

C22H22Br2N4O4 — CID 126333604

IUPAC2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br
InChIInChI=1S/C22H22Br2N4O4/c1-4-12(2)21-27-17-6-5-14(23)8-15(17)22(30)28(21)26-10-13-7-18(31-3)19(9-16(13)24)32-11-20(25)29/h5-10,12H,4,11H2,1-3H3,(H2,25,29)/t12-/m0/s1
InChIKeyUFUPDLXQIGOEEH-LBPRGKRZSA-N
MW566.25 g/mol
LogP4.19
Rot. Bonds8

About 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide

2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide (PubChem CID 126333604) has the molecular formula C22H22Br2N4O4 and a molecular weight of 566.25 g/mol. Its IUPAC name is 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide
PubChem CID126333604
Molecular FormulaC22H22Br2N4O4
Molecular Weight566.25 g/mol
Exact Mass564.00
IUPAC Name2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br
InChIInChI=1S/C22H22Br2N4O4/c1-4-12(2)21-27-17-6-5-14(23)8-15(17)22(30)28(21)26-10-13-7-18(31-3)19(9-16(13)24)32-11-20(25)29/h5-10,12H,4,11H2,1-3H3,(H2,25,29)/t12-/m0/s1
InChIKeyUFUPDLXQIGOEEH-LBPRGKRZSA-N
XLogP4.19
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
6-bromo-3-[[2-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126316056
methyl 2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126323919
2-[5-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126341717
2-[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126305200
propan-2-yl 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenoxy]acetate
CID 126322279
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
2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126333650
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenoxy]acetamide
CID 126342907
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126326362

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide (CID 126333604) is 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br.
What is the InChIKey of 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide?
The InChIKey is UFUPDLXQIGOEEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22Br2N4O4/c1-4-12(2)21-27-17-6-5-14(23)8-15(17)22(30)28(21)26-10-13-7-18(31-3)19(9-16(13)24)32-11-20(25)29/h5-10,12H,4,11H2,1-3H3,(H2,25,29)/t12-/m0/s1.
What are the key properties of 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide?
2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide has a molecular weight of 566.25 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126333604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).