6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H21BrClN3O2 — CID 126307113

IUPAC6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C25H21BrClN3O2/c1-16(2)24-29-22-10-9-19(26)13-20(22)25(31)30(24)28-14-18-8-11-23(21(27)12-18)32-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3
InChIKeyZAFXUAGIUPFTSM-UHFFFAOYSA-N
MW510.82 g/mol
LogP6.40
Rot. Bonds6

About 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126307113) has the molecular formula C25H21BrClN3O2 and a molecular weight of 510.82 g/mol. Its IUPAC name is 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126307113
Molecular FormulaC25H21BrClN3O2
Molecular Weight510.82 g/mol
Exact Mass509.05
IUPAC Name6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C25H21BrClN3O2/c1-16(2)24-29-22-10-9-19(26)13-20(22)25(31)30(24)28-14-18-8-11-23(21(27)12-18)32-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3
InChIKeyZAFXUAGIUPFTSM-UHFFFAOYSA-N
XLogP6.40
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 56.40
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-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293454
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310322
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126315884
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]-N-(2-methylphenyl)acetamide
CID 126296215
3-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzoic acid
CID 126306976
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297585
6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302776
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287742
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126307614
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312356
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126336635

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126307113) is 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is ZAFXUAGIUPFTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN3O2/c1-16(2)24-29-22-10-9-19(26)13-20(22)25(31)30(24)28-14-18-8-11-23(21(27)12-18)32-15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3.
What are the key properties of 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 510.82 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126307113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).