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

C24H23BrIN3O2 — CID 126308745

IUPAC6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C24H23BrIN3O2/c1-2-12-31-22-11-8-16(13-20(22)26)15-27-29-23(17-6-4-3-5-7-17)28-21-10-9-18(25)14-19(21)24(29)30/h2,8-11,13-15,17H,1,3-7,12H2
InChIKeyJMRCHWCAVNMARG-UHFFFAOYSA-N
MW592.28 g/mol
LogP6.26
Rot. Bonds6

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

6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126308745) has the molecular formula C24H23BrIN3O2 and a molecular weight of 592.28 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126308745
Molecular FormulaC24H23BrIN3O2
Molecular Weight592.28 g/mol
Exact Mass591.00
IUPAC Name6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C24H23BrIN3O2/c1-2-12-31-22-11-8-16(13-20(22)26)15-27-29-23(17-6-4-3-5-7-17)28-21-10-9-18(25)14-19(21)24(29)30/h2,8-11,13-15,17H,1,3-7,12H2
InChIKeyJMRCHWCAVNMARG-UHFFFAOYSA-N
XLogP6.26
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.28
LogP ≤ 56.26
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

(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]propanoic acid
CID 126315810
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126343005
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126316074
ethyl 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126322017
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126321142
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]propanoic acid
CID 126326149
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329135
2-cyclohexyl-3-[[4-(2,2-dimethylpropoxy)-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126293081

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126308745) is 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1I.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is JMRCHWCAVNMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrIN3O2/c1-2-12-31-22-11-8-16(13-20(22)26)15-27-29-23(17-6-4-3-5-7-17)28-21-10-9-18(25)14-19(21)24(29)30/h2,8-11,13-15,17H,1,3-7,12H2.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 592.28 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).