6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C20H18Br2N4O4 — CID 126304206

IUPAC6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18Br2N4O4/c1-4-18-24-16-6-5-13(21)9-14(16)20(27)25(18)23-10-12-7-15(22)19(30-11(2)3)17(8-12)26(28)29/h5-11H,4H2,1-3H3
InChIKeyVQTSEYKOYNXJMK-UHFFFAOYSA-N
MW538.20 g/mol
LogP5.06
Rot. Bonds6

About 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126304206) has the molecular formula C20H18Br2N4O4 and a molecular weight of 538.20 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126304206
Molecular FormulaC20H18Br2N4O4
Molecular Weight538.20 g/mol
Exact Mass535.97
IUPAC Name6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18Br2N4O4/c1-4-18-24-16-6-5-13(21)9-14(16)20(27)25(18)23-10-12-7-15(22)19(30-11(2)3)17(8-12)26(28)29/h5-11H,4H2,1-3H3
InChIKeyVQTSEYKOYNXJMK-UHFFFAOYSA-N
XLogP5.06
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.20
LogP ≤ 55.06
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-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126285720
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291508
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
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126343700
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331809
6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoic acid
CID 126283243
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-3-[(4-chloro-3-nitrophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126282342
ethyl (2S)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]propanoate
CID 126300077
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126304206) is 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is VQTSEYKOYNXJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O4/c1-4-18-24-16-6-5-13(21)9-14(16)20(27)25(18)23-10-12-7-15(22)19(30-11(2)3)17(8-12)26(28)29/h5-11H,4H2,1-3H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 538.20 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126304206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).