6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

C19H16BrClN4O4 — CID 137143609

IUPAC6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrClN4O4/c1-2-3-4-17-23-15-6-5-12(20)9-13(15)19(27)24(17)22-10-11-7-14(21)18(26)16(8-11)25(28)29/h5-10,26H,2-4H2,1H3
InChIKeyHOUQNDRBDMGXBK-UHFFFAOYSA-N
MW479.72 g/mol
LogP4.65
Rot. Bonds6

About 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 137143609) has the molecular formula C19H16BrClN4O4 and a molecular weight of 479.72 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID137143609
Molecular FormulaC19H16BrClN4O4
Molecular Weight479.72 g/mol
Exact Mass478.00
IUPAC Name6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrClN4O4/c1-2-3-4-17-23-15-6-5-12(20)9-13(15)19(27)24(17)22-10-11-7-14(21)18(26)16(8-11)25(28)29/h5-10,26H,2-4H2,1H3
InChIKeyHOUQNDRBDMGXBK-UHFFFAOYSA-N
XLogP4.65
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126329212
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533
(2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126322729
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126323496
ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126331438
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126336750
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126320845

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 137143609) is 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is HOUQNDRBDMGXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4O4/c1-2-3-4-17-23-15-6-5-12(20)9-13(15)19(27)24(17)22-10-11-7-14(21)18(26)16(8-11)25(28)29/h5-10,26H,2-4H2,1H3.
What are the key properties of 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 479.72 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137143609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).