6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

C22H22BrN3O3 — CID 137160436

IUPAC6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C22H22BrN3O3/c1-29-20-11-14(7-10-19(20)27)13-24-26-21(15-5-3-2-4-6-15)25-18-9-8-16(23)12-17(18)22(26)28/h7-13,15,27H,2-6H2,1H3
InChIKeyYHFAIPSYXBOUPB-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.80
Rot. Bonds4

About 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137160436) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID137160436
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O
InChIInChI=1S/C22H22BrN3O3/c1-29-20-11-14(7-10-19(20)27)13-24-26-21(15-5-3-2-4-6-15)25-18-9-8-16(23)12-17(18)22(26)28/h7-13,15,27H,2-6H2,1H3
InChIKeyYHFAIPSYXBOUPB-UHFFFAOYSA-N
XLogP4.80
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137160443
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126332667
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 137160436) is 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1O.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is YHFAIPSYXBOUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-29-20-11-14(7-10-19(20)27)13-24-26-21(15-5-3-2-4-6-15)25-18-9-8-16(23)12-17(18)22(26)28/h7-13,15,27H,2-6H2,1H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 456.34 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137160436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).