6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one

C20H19BrClN3O2 — CID 126294335

IUPAC6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H19BrClN3O2/c1-4-12(2)27-19-8-6-16(22)9-14(19)11-23-25-13(3)24-18-7-5-15(21)10-17(18)20(25)26/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyDNWLKTAUHRBMBF-LBPRGKRZSA-N
MW448.75 g/mol
LogP5.18
Rot. Bonds5

About 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126294335) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126294335
Molecular FormulaC20H19BrClN3O2
Molecular Weight448.75 g/mol
Exact Mass447.03
IUPAC Name6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H19BrClN3O2/c1-4-12(2)27-19-8-6-16(22)9-14(19)11-23-25-13(3)24-18-7-5-15(21)10-17(18)20(25)26/h5-12H,4H2,1-3H3/t12-/m0/s1
InChIKeyDNWLKTAUHRBMBF-LBPRGKRZSA-N
XLogP5.18
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.75
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]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-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126322551
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-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
6-bromo-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126308669
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
3-[[5-bromo-2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126294096
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286964
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126325440
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-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126294335) is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one is CC[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is DNWLKTAUHRBMBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c1-4-12(2)27-19-8-6-16(22)9-14(19)11-23-25-13(3)24-18-7-5-15(21)10-17(18)20(25)26/h5-12H,4H2,1-3H3/t12-/m0/s1.
What are the key properties of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 448.75 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126294335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).