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

C22H23BrN4O5 — CID 126287376

IUPAC6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H23BrN4O5/c1-5-13(3)32-21-19(27(29)30)9-15(10-20(21)31-6-2)12-24-26-14(4)25-18-8-7-16(23)11-17(18)22(26)28/h7-13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyMAMWBHILQNBKJL-CYBMUJFWSA-N
MW503.35 g/mol
LogP4.83
Rot. Bonds8

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

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126287376) has the molecular formula C22H23BrN4O5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126287376
Molecular FormulaC22H23BrN4O5
Molecular Weight503.35 g/mol
Exact Mass502.09
IUPAC Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC
InChIInChI=1S/C22H23BrN4O5/c1-5-13(3)32-21-19(27(29)30)9-15(10-20(21)31-6-2)12-24-26-14(4)25-18-8-7-16(23)11-17(18)22(26)28/h7-13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyMAMWBHILQNBKJL-CYBMUJFWSA-N
XLogP4.83
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126291909
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326688
propan-2-yl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]acetate
CID 126301474
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126285720
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126315376
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126343700
ethyl (2S)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126326739
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126286781
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxy-6-nitrophenoxy]acetonitrile
CID 126330682
6-bromo-2-[(2R)-butan-2-yl]-3-[(3-ethoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333319
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126287376) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)CC.
What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is MAMWBHILQNBKJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23BrN4O5/c1-5-13(3)32-21-19(27(29)30)9-15(10-20(21)31-6-2)12-24-26-14(4)25-18-8-7-16(23)11-17(18)22(26)28/h7-13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 503.35 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126287376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).