6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C20H17BrN4O4 — CID 126311391

IUPAC6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H17BrN4O4/c1-3-9-29-18-8-6-15(25(27)28)10-13(18)12-22-24-19(4-2)23-17-7-5-14(21)11-16(17)20(24)26/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyMMWMQHQTAKRFHD-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.08
Rot. Bonds7

About 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126311391) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126311391
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC Name6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C20H17BrN4O4/c1-3-9-29-18-8-6-15(25(27)28)10-13(18)12-22-24-19(4-2)23-17-7-5-14(21)11-16(17)20(24)26/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyMMWMQHQTAKRFHD-UHFFFAOYSA-N
XLogP4.08
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889
propan-2-yl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126315145
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoate
CID 126295978
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126284385
2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetic acid
CID 126328841
6-bromo-2-butyl-3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325286
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-2-[(2R)-butan-2-yl]-3-[(2-ethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126324802
6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310407

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126311391) is 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is MMWMQHQTAKRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-3-9-29-18-8-6-15(25(27)28)10-13(18)12-22-24-19(4-2)23-17-7-5-14(21)11-16(17)20(24)26/h3,5-8,10-12H,1,4,9H2,2H3.
What are the key properties of 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 457.28 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).