6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C23H23BrClN3O3 — CID 126331207

IUPAC6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Cl)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H23BrClN3O3/c1-30-20-10-15(18(25)12-21(20)31-2)13-26-28-22(14-6-4-3-5-7-14)27-19-9-8-16(24)11-17(19)23(28)29/h8-14H,3-7H2,1-2H3
InChIKeyWWQWDRCIMJMSFU-UHFFFAOYSA-N
MW504.81 g/mol
LogP5.76
Rot. Bonds5

About 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126331207) has the molecular formula C23H23BrClN3O3 and a molecular weight of 504.81 g/mol. Its IUPAC name is 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126331207
Molecular FormulaC23H23BrClN3O3
Molecular Weight504.81 g/mol
Exact Mass503.06
IUPAC Name6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCOc1cc(Cl)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H23BrClN3O3/c1-30-20-10-15(18(25)12-21(20)31-2)13-26-28-22(14-6-4-3-5-7-14)27-19-9-8-16(24)11-17(19)23(28)29/h8-14H,3-7H2,1-2H3
InChIKeyWWQWDRCIMJMSFU-UHFFFAOYSA-N
XLogP5.76
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326463
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126326024
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
2-[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126317165
6-bromo-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319798
6-bromo-3-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326964
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetamide
CID 126323864
6-bromo-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331793

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126331207) is 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is COc1cc(Cl)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is WWQWDRCIMJMSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClN3O3/c1-30-20-10-15(18(25)12-21(20)31-2)13-26-28-22(14-6-4-3-5-7-14)27-19-9-8-16(24)11-17(19)23(28)29/h8-14H,3-7H2,1-2H3.
What are the key properties of 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 504.81 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126331207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).