6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C23H25Br2N3O2 — CID 126287742

IUPAC6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Br)c1
InChIInChI=1S/C23H25Br2N3O2/c1-14(2)21-27-19-8-7-16(24)11-17(19)22(29)28(21)26-12-15-6-9-20(18(25)10-15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyMXHOKUTZKUMLSU-UHFFFAOYSA-N
MW535.28 g/mol
LogP6.35
Rot. Bonds5

About 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126287742) has the molecular formula C23H25Br2N3O2 and a molecular weight of 535.28 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126287742
Molecular FormulaC23H25Br2N3O2
Molecular Weight535.28 g/mol
Exact Mass533.03
IUPAC Name6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Br)c1
InChIInChI=1S/C23H25Br2N3O2/c1-14(2)21-27-19-8-7-16(24)11-17(19)22(29)28(21)26-12-15-6-9-20(18(25)10-15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3
InChIKeyMXHOKUTZKUMLSU-UHFFFAOYSA-N
XLogP6.35
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.28
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981
propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126299786
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126288600
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307113
methyl 2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126338721
6-bromo-3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284645
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126
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-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126283877
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126304438
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126287742) is 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is MXHOKUTZKUMLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2N3O2/c1-14(2)21-27-19-8-7-16(24)11-17(19)22(29)28(21)26-12-15-6-9-20(18(25)10-15)30-13-23(3,4)5/h6-12,14H,13H2,1-5H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 535.28 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126287742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).