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

C20H17BrIN3O2 — CID 126289377

IUPAC6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H17BrIN3O2/c1-3-9-27-18-8-5-13(10-16(18)22)12-23-25-19(4-2)24-17-7-6-14(21)11-15(17)20(25)26/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyRJXONXLBXGFXLT-UHFFFAOYSA-N
MW538.18 g/mol
LogP4.77
Rot. Bonds6

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

6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126289377) has the molecular formula C20H17BrIN3O2 and a molecular weight of 538.18 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126289377
Molecular FormulaC20H17BrIN3O2
Molecular Weight538.18 g/mol
Exact Mass536.95
IUPAC Name6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H17BrIN3O2/c1-3-9-27-18-8-5-13(10-16(18)22)12-23-25-19(4-2)24-17-7-6-14(21)11-15(17)20(25)26/h3,5-8,10-12H,1,4,9H2,2H3
InChIKeyRJXONXLBXGFXLT-UHFFFAOYSA-N
XLogP4.77
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.18
LogP ≤ 54.77
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-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetic acid
CID 126304376
6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310407
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160
4-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126309908
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
ethyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoate
CID 126300158
6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308745
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126292470
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126289377) is 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1I.
What is the InChIKey of 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is RJXONXLBXGFXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrIN3O2/c1-3-9-27-18-8-5-13(10-16(18)22)12-23-25-19(4-2)24-17-7-6-14(21)11-15(17)20(25)26/h3,5-8,10-12H,1,4,9H2,2H3.
What are the key properties of 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 538.18 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).