6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C20H19BrN4O4 — CID 126302245

IUPAC6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19BrN4O4/c1-4-29-18-13(6-5-7-17(18)25(27)28)11-22-24-19(12(2)3)23-16-9-8-14(21)10-15(16)20(24)26/h5-12H,4H2,1-3H3
InChIKeyHATGWMSHUVSRDP-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.47
Rot. Bonds6

About 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126302245) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126302245
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H19BrN4O4/c1-4-29-18-13(6-5-7-17(18)25(27)28)11-22-24-19(12(2)3)23-16-9-8-14(21)10-15(16)20(24)26/h5-12H,4H2,1-3H3
InChIKeyHATGWMSHUVSRDP-UHFFFAOYSA-N
XLogP4.47
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.47
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

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
CID 126302704
6-bromo-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126313109
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126329255
6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126340589
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126317816
6-bromo-3-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308631
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
(2S)-2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126297125
6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126298734
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332642
6-bromo-3-[(5-bromo-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126300541

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126302245) is 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is HATGWMSHUVSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-4-29-18-13(6-5-7-17(18)25(27)28)11-22-24-19(12(2)3)23-16-9-8-14(21)10-15(16)20(24)26/h5-12H,4H2,1-3H3.
What are the key properties of 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 459.30 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126302245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).