6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

C22H22BrClN4O4 — CID 126338159

IUPAC6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H22BrClN4O4/c1-4-6-20-26-18-8-7-15(23)10-17(18)22(29)27(20)25-12-14-9-16(24)11-19(28(30)31)21(14)32-13(3)5-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1
InChIKeyFPSBZSOMYVJJIK-CYBMUJFWSA-N
MW521.80 g/mol
LogP5.73
Rot. Bonds8

About 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126338159) has the molecular formula C22H22BrClN4O4 and a molecular weight of 521.80 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126338159
Molecular FormulaC22H22BrClN4O4
Molecular Weight521.80 g/mol
Exact Mass520.05
IUPAC Name6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H22BrClN4O4/c1-4-6-20-26-18-8-7-15(23)10-17(18)22(29)27(20)25-12-14-9-16(24)11-19(28(30)31)21(14)32-13(3)5-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1
InChIKeyFPSBZSOMYVJJIK-CYBMUJFWSA-N
XLogP5.73
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126332536
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332642
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
CID 126305491
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343424
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126327435
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317232
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325578
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319589
6-bromo-2-[(2S)-butan-2-yl]-3-[(5-chloro-3-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126331850
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408034
6-bromo-3-[(5-chloro-2-methoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288415

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126338159) is 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)CC.
What is the InChIKey of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is FPSBZSOMYVJJIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22BrClN4O4/c1-4-6-20-26-18-8-7-15(23)10-17(18)22(29)27(20)25-12-14-9-16(24)11-19(28(30)31)21(14)32-13(3)5-2/h7-13H,4-6H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 521.80 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126338159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).