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

C25H21BrIN3O3 — CID 126306718

IUPAC6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H21BrIN3O3/c1-15-4-6-17(7-5-15)14-33-24-21(27)10-18(11-23(24)32-3)13-28-30-16(2)29-22-9-8-19(26)12-20(22)25(30)31/h4-13H,14H2,1-3H3
InChIKeyZUJMAWAIQQOJMO-UHFFFAOYSA-N
MW618.27 g/mol
LogP5.85
Rot. Bonds6

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

6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126306718) has the molecular formula C25H21BrIN3O3 and a molecular weight of 618.27 g/mol. Its IUPAC name is 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126306718
Molecular FormulaC25H21BrIN3O3
Molecular Weight618.27 g/mol
Exact Mass616.98
IUPAC Name6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H21BrIN3O3/c1-15-4-6-17(7-5-15)14-33-24-21(27)10-18(11-23(24)32-3)13-28-30-16(2)29-22-9-8-19(26)12-20(22)25(30)31/h4-13H,14H2,1-3H3
InChIKeyZUJMAWAIQQOJMO-UHFFFAOYSA-N
XLogP5.85
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.27
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126311347
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126300036
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126303491
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126308407
6-bromo-3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282870
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126289190
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126282691
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286964
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126303233

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126306718) is 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is ZUJMAWAIQQOJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrIN3O3/c1-15-4-6-17(7-5-15)14-33-24-21(27)10-18(11-23(24)32-3)13-28-30-16(2)29-22-9-8-19(26)12-20(22)25(30)31/h4-13H,14H2,1-3H3.
What are the key properties of 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 618.27 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126306718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).