6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C19H16Br3N3O3 — CID 126313966

IUPAC6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC
InChIInChI=1S/C19H16Br3N3O3/c1-4-28-15-7-11(16(21)17(22)18(15)27-3)9-23-25-10(2)24-14-6-5-12(20)8-13(14)19(25)26/h5-9H,4H2,1-3H3
InChIKeyVAIGOTPORHNGGX-UHFFFAOYSA-N
MW574.07 g/mol
LogP5.28
Rot. Bonds5

About 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126313966) has the molecular formula C19H16Br3N3O3 and a molecular weight of 574.07 g/mol. Its IUPAC name is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID126313966
Molecular FormulaC19H16Br3N3O3
Molecular Weight574.07 g/mol
Exact Mass570.87
IUPAC Name6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC
InChIInChI=1S/C19H16Br3N3O3/c1-4-28-15-7-11(16(21)17(22)18(15)27-3)9-23-25-10(2)24-14-6-5-12(20)8-13(14)19(25)26/h5-9H,4H2,1-3H3
InChIKeyVAIGOTPORHNGGX-UHFFFAOYSA-N
XLogP5.28
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.07
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305368
ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126290864
6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293702
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
6-bromo-3-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126285741
6-bromo-3-[(2,4-diethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126300391
methyl 2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126303740
(2R)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126314846
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126343708
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126343709
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 126313966) is 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OC.
What is the InChIKey of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is VAIGOTPORHNGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br3N3O3/c1-4-28-15-7-11(16(21)17(22)18(15)27-3)9-23-25-10(2)24-14-6-5-12(20)8-13(14)19(25)26/h5-9H,4H2,1-3H3.
What are the key properties of 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 574.07 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).