2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide

C21H19Br2ClN4O4 — CID 126312076

IUPAC2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O
InChIInChI=1S/C21H19Br2ClN4O4/c1-10(2)20-27-14-5-4-12(22)7-13(14)21(30)28(20)26-8-11-6-15(31-3)19(18(24)17(11)23)32-9-16(25)29/h4-8,10H,9H2,1-3H3,(H2,25,29)
InChIKeyXRUNUNOJNNEAGR-UHFFFAOYSA-N
MW586.67 g/mol
LogP4.45
Rot. Bonds7

About 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide

2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide (PubChem CID 126312076) has the molecular formula C21H19Br2ClN4O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
PubChem CID126312076
Molecular FormulaC21H19Br2ClN4O4
Molecular Weight586.67 g/mol
Exact Mass583.95
IUPAC Name2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O
InChIInChI=1S/C21H19Br2ClN4O4/c1-10(2)20-27-14-5-4-12(22)7-13(14)21(30)28(20)26-8-11-6-15(31-3)19(18(24)17(11)23)32-9-16(25)29/h4-8,10H,9H2,1-3H3,(H2,25,29)
InChIKeyXRUNUNOJNNEAGR-UHFFFAOYSA-N
XLogP4.45
TPSA108.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.45
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

2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126284744
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126295047
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126320786
methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126313689
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126309876
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126296633
3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126304054
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509
methyl 2-[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126286949
ethyl 2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126309522
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126295913

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The IUPAC name of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide (CID 126312076) is 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
The InChIKey is XRUNUNOJNNEAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2ClN4O4/c1-10(2)20-27-14-5-4-12(22)7-13(14)21(30)28(20)26-8-11-6-15(31-3)19(18(24)17(11)23)32-9-16(25)29/h4-8,10H,9H2,1-3H3,(H2,25,29).
What are the key properties of 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide?
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide has a molecular weight of 586.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126312076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).