6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C21H21BrIN3O3 — CID 126286964

IUPAC6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrIN3O3/c1-5-12(2)29-20-17(23)8-14(9-19(20)28-4)11-24-26-13(3)25-18-7-6-15(22)10-16(18)21(26)27/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyKYAZMZYFRAFXKX-GFCCVEGCSA-N
MW570.23 g/mol
LogP5.14
Rot. Bonds6

About 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126286964) has the molecular formula C21H21BrIN3O3 and a molecular weight of 570.23 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126286964
Molecular FormulaC21H21BrIN3O3
Molecular Weight570.23 g/mol
Exact Mass568.98
IUPAC Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H21BrIN3O3/c1-5-12(2)29-20-17(23)8-14(9-19(20)28-4)11-24-26-13(3)25-18-7-6-15(22)10-16(18)21(26)27/h6-12H,5H2,1-4H3/t12-/m1/s1
InChIKeyKYAZMZYFRAFXKX-GFCCVEGCSA-N
XLogP5.14
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.23
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-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

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126314069
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126304225
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282148
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304360
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306718
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299424
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126324071
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311079
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoate
CID 126286229
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126286964) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is CC[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is KYAZMZYFRAFXKX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21BrIN3O3/c1-5-12(2)29-20-17(23)8-14(9-19(20)28-4)11-24-26-13(3)25-18-7-6-15(22)10-16(18)21(26)27/h6-12H,5H2,1-4H3/t12-/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 570.23 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126286964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).