6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H32BrN3O3 — CID 126289246

IUPAC6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C
InChIInChI=1S/C27H32BrN3O3/c1-8-9-19-12-18(13-23(33-7)24(19)34-16-27(4,5)6)15-29-31-25(17(2)3)30-22-11-10-20(28)14-21(22)26(31)32/h8,10-15,17H,1,9,16H2,2-7H3
InChIKeyQXFPWTKSXXAHAY-UHFFFAOYSA-N
MW526.48 g/mol
LogP6.33
Rot. Bonds8

About 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126289246) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126289246
Molecular FormulaC27H32BrN3O3
Molecular Weight526.48 g/mol
Exact Mass525.16
IUPAC Name6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C
InChIInChI=1S/C27H32BrN3O3/c1-8-9-19-12-18(13-23(33-7)24(19)34-16-27(4,5)6)15-29-31-25(17(2)3)30-22-11-10-20(28)14-21(22)26(31)32/h8,10-15,17H,1,9,16H2,2-7H3
InChIKeyQXFPWTKSXXAHAY-UHFFFAOYSA-N
XLogP6.33
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126304845
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]-N-phenylacetamide
CID 126294766
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide
CID 126305002
6-bromo-3-[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285743
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126300234
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126308323
[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126329724
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126303491
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
CID 126310277
ethyl (2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoate
CID 126311659
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126289246) is 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is QXFPWTKSXXAHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-8-9-19-12-18(13-23(33-7)24(19)34-16-27(4,5)6)15-29-31-25(17(2)3)30-22-11-10-20(28)14-21(22)26(31)32/h8,10-15,17H,1,9,16H2,2-7H3.
What are the key properties of 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 526.48 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-(2,2-dimethylpropoxy)-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126289246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).