6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C26H29BrN4O2 — CID 126326024

IUPAC6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(N2CCCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C26H29BrN4O2/c1-33-24-16-21(30-13-5-6-14-30)11-9-19(24)17-28-31-25(18-7-3-2-4-8-18)29-23-12-10-20(27)15-22(23)26(31)32/h9-12,15-18H,2-8,13-14H2,1H3
InChIKeyNCAFZIHDNLSIAX-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.70
Rot. Bonds5

About 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126326024) has the molecular formula C26H29BrN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
PubChem CID126326024
Molecular FormulaC26H29BrN4O2
Molecular Weight509.45 g/mol
Exact Mass508.15
IUPAC Name6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(N2CCCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C26H29BrN4O2/c1-33-24-16-21(30-13-5-6-14-30)11-9-19(24)17-28-31-25(18-7-3-2-4-8-18)29-23-12-10-20(27)15-22(23)26(31)32/h9-12,15-18H,2-8,13-14H2,1H3
InChIKeyNCAFZIHDNLSIAX-UHFFFAOYSA-N
XLogP5.70
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126331207
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
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
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
(2R)-2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126319003
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
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326463
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126326024) is 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is COc1cc(N2CCCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is NCAFZIHDNLSIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2/c1-33-24-16-21(30-13-5-6-14-30)11-9-19(24)17-28-31-25(18-7-3-2-4-8-18)29-23-12-10-20(27)15-22(23)26(31)32/h9-12,15-18H,2-8,13-14H2,1H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 509.45 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126326024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).