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

C19H17BrClN3O — CID 126323471

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1
InChIInChI=1S/C19H17BrClN3O/c1-3-12(2)18-23-17-8-7-14(20)10-16(17)19(25)24(18)22-11-13-5-4-6-15(21)9-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyOYGDQFWWZGWQLS-LBPRGKRZSA-N
MW418.72 g/mol
LogP5.21
Rot. Bonds4

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

6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126323471) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
PubChem CID126323471
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1
InChIInChI=1S/C19H17BrClN3O/c1-3-12(2)18-23-17-8-7-14(20)10-16(17)19(25)24(18)22-11-13-5-4-6-15(21)9-13/h4-12H,3H2,1-2H3/t12-/m0/s1
InChIKeyOYGDQFWWZGWQLS-LBPRGKRZSA-N
XLogP5.21
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-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-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126317572
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]quinazolin-4-one
CID 126329758
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126336635
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126325202
6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126332645
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
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]oxy-5-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126322551
6-bromo-3-[(3-bromo-5-chloro-2-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126340134
6-bromo-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126319084
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324119

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one (CID 126323471) is 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(Cl)c1.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is OYGDQFWWZGWQLS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-3-12(2)18-23-17-8-7-14(20)10-16(17)19(25)24(18)22-11-13-5-4-6-15(21)9-13/h4-12H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 418.72 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).