6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C21H18BrI2N3O2 — CID 126306543

IUPAC6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCOc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C21H18BrI2N3O2/c1-4-7-29-19-16(23)8-13(9-17(19)24)11-25-27-20(12(2)3)26-18-6-5-14(22)10-15(18)21(27)28/h4-6,8-12H,1,7H2,2-3H3
InChIKeyYRPYEDMWGDWIKY-UHFFFAOYSA-N
MW678.11 g/mol
LogP5.94
Rot. Bonds6

About 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126306543) has the molecular formula C21H18BrI2N3O2 and a molecular weight of 678.11 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126306543
Molecular FormulaC21H18BrI2N3O2
Molecular Weight678.11 g/mol
Exact Mass676.87
IUPAC Name6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESC=CCOc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C21H18BrI2N3O2/c1-4-7-29-19-16(23)8-13(9-17(19)24)11-25-27-20(12(2)3)26-18-6-5-14(22)10-15(18)21(27)28/h4-6,8-12H,1,7H2,2-3H3
InChIKeyYRPYEDMWGDWIKY-UHFFFAOYSA-N
XLogP5.94
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.11
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323228
6-bromo-3-[(3-bromo-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126306537
6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311546
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302776
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
CID 126309876
(2R)-2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126280655
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310819
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126301634
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126319435
6-bromo-3-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324366
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126306543) is 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is C=CCOc1c(I)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1I.
What is the InChIKey of 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is YRPYEDMWGDWIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrI2N3O2/c1-4-7-29-19-16(23)8-13(9-17(19)24)11-25-27-20(12(2)3)26-18-6-5-14(22)10-15(18)21(27)28/h4-6,8-12H,1,7H2,2-3H3.
What are the key properties of 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 678.11 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126306543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).