[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate

C22H20Br3N3O4 — CID 126286451

IUPAC[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C22H20Br3N3O4/c1-11(29)32-19-16(31-5)8-12(17(24)18(19)25)10-26-28-20(30)14-9-13(23)6-7-15(14)27-21(28)22(2,3)4/h6-10H,1-5H3
InChIKeyKSAIPGYNGLNYCZ-UHFFFAOYSA-N
MW630.13 g/mol
LogP5.80
Rot. Bonds4

About [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate

[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate (PubChem CID 126286451) has the molecular formula C22H20Br3N3O4 and a molecular weight of 630.13 g/mol. Its IUPAC name is [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
PubChem CID126286451
Molecular FormulaC22H20Br3N3O4
Molecular Weight630.13 g/mol
Exact Mass626.90
IUPAC Name[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)=O
InChIInChI=1S/C22H20Br3N3O4/c1-11(29)32-19-16(31-5)8-12(17(24)18(19)25)10-26-28-20(30)14-9-13(23)6-7-15(14)27-21(28)22(2,3)4/h6-10H,1-5H3
InChIKeyKSAIPGYNGLNYCZ-UHFFFAOYSA-N
XLogP5.80
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.13
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126287027
[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126305715
2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126284744
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
2-[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126305200
6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284899
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
6-bromo-2-tert-butyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288221
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
methyl (2S)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126281862
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126308832
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642

Frequently Asked Questions

What is the IUPAC name of [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate (CID 126286451) is [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC(C)=O.
What is the InChIKey of [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
The InChIKey is KSAIPGYNGLNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br3N3O4/c1-11(29)32-19-16(31-5)8-12(17(24)18(19)25)10-26-28-20(30)14-9-13(23)6-7-15(14)27-21(28)22(2,3)4/h6-10H,1-5H3.
What are the key properties of [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate?
[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate has a molecular weight of 630.13 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126286451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).