[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate

C25H26BrN3O4 — CID 126305715

IUPAC[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H26BrN3O4/c1-7-8-17-11-16(12-21(32-6)22(17)33-15(2)30)14-27-29-23(31)19-13-18(26)9-10-20(19)28-24(29)25(3,4)5/h7,9-14H,1,8H2,2-6H3
InChIKeyUEDZCVUDXJIWON-UHFFFAOYSA-N
MW512.40 g/mol
LogP5.00
Rot. Bonds6

About [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate

[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate (PubChem CID 126305715) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate.

Molecular Properties

Compound Name[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
PubChem CID126305715
Molecular FormulaC25H26BrN3O4
Molecular Weight512.40 g/mol
Exact Mass511.11
IUPAC Name[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
SMILESC=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C25H26BrN3O4/c1-7-8-17-11-16(12-21(32-6)22(17)33-15(2)30)14-27-29-23(31)19-13-18(26)9-10-20(19)28-24(29)25(3,4)5/h7,9-14H,1,8H2,2-6H3
InChIKeyUEDZCVUDXJIWON-UHFFFAOYSA-N
XLogP5.00
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126300234
[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126329724
[2,3-dibromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126286451
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
(2R)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126312068
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126288561
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126299211
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126288316
6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289246
6-bromo-3-[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285743
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?
The IUPAC name of [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate (CID 126305715) is [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate.
What is the SMILES notation for [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?
The canonical SMILES for [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate is C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?
The InChIKey is UEDZCVUDXJIWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-7-8-17-11-16(12-21(32-6)22(17)33-15(2)30)14-27-29-23(31)19-13-18(26)9-10-20(19)28-24(29)25(3,4)5/h7,9-14H,1,8H2,2-6H3.
What are the key properties of [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate?
[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate has a molecular weight of 512.40 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate is sourced from PubChem (CID 126305715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).