6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C21H22BrN3O3 — CID 126304360

IUPAC6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC
InChIInChI=1S/C21H22BrN3O3/c1-5-13(2)28-20-15(7-6-8-19(20)27-4)12-23-25-14(3)24-18-10-9-16(22)11-17(18)21(25)26/h6-13H,5H2,1-4H3/t13-/m1/s1
InChIKeyYQXCGFURMGEBMV-CYBMUJFWSA-N
MW444.33 g/mol
LogP4.54
Rot. Bonds6

About 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126304360) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126304360
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC
InChIInChI=1S/C21H22BrN3O3/c1-5-13(2)28-20-15(7-6-8-19(20)27-4)12-23-25-14(3)24-18-10-9-16(22)11-17(18)21(25)26/h6-13H,5H2,1-4H3/t13-/m1/s1
InChIKeyYQXCGFURMGEBMV-CYBMUJFWSA-N
XLogP4.54
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one 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

ethyl (2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126294632
(2R)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126308632
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282148
[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenyl] acetate
CID 126299728
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286964
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126294335
6-bromo-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126289391
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
CID 126340016

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126304360) is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC.
What is the InChIKey of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is YQXCGFURMGEBMV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-5-13(2)28-20-15(7-6-8-19(20)27-4)12-23-25-14(3)24-18-10-9-16(22)11-17(18)21(25)26/h6-13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 444.33 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126304360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).