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

C26H22Br3N3O3 — CID 126293702

IUPAC6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H22Br3N3O3/c1-4-34-22-11-18(23(28)24(29)25(22)35-14-17-7-5-6-15(2)10-17)13-30-32-16(3)31-21-9-8-19(27)12-20(21)26(32)33/h5-13H,4,14H2,1-3H3
InChIKeyWLKIDDDUHBSKHE-UHFFFAOYSA-N
MW664.19 g/mol
LogP7.16
Rot. Bonds7

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

6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126293702) has the molecular formula C26H22Br3N3O3 and a molecular weight of 664.19 g/mol. Its IUPAC name is 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126293702
Molecular FormulaC26H22Br3N3O3
Molecular Weight664.19 g/mol
Exact Mass660.92
IUPAC Name6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H22Br3N3O3/c1-4-34-22-11-18(23(28)24(29)25(22)35-14-17-7-5-6-15(2)10-17)13-30-32-16(3)31-21-9-8-19(27)12-20(21)26(32)33/h5-13H,4,14H2,1-3H3
InChIKeyWLKIDDDUHBSKHE-UHFFFAOYSA-N
XLogP7.16
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.19
LogP ≤ 57.16
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-2-[(2S)-butan-2-yl]-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330595
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126313966
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305368
6-bromo-3-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126298851
6-bromo-3-[[2,3-dibromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292358
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
ethyl (2S)-2-[2,3-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126290864
6-bromo-3-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312356
6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284917
6-bromo-3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126283774

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126293702) is 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is WLKIDDDUHBSKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Br3N3O3/c1-4-34-22-11-18(23(28)24(29)25(22)35-14-17-7-5-6-15(2)10-17)13-30-32-16(3)31-21-9-8-19(27)12-20(21)26(32)33/h5-13H,4,14H2,1-3H3.
What are the key properties of 6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[2,3-dibromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 664.19 g/mol, XLogP of 7.16, 7 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-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126293702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).