2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile

C31H29BrN4O4 — CID 126311006

IUPAC2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1C#N
InChIInChI=1S/C31H29BrN4O4/c1-38-27-14-20(15-28(39-2)29(27)40-19-23-11-7-6-10-22(23)17-33)18-34-36-30(21-8-4-3-5-9-21)35-26-13-12-24(32)16-25(26)31(36)37/h6-7,10-16,18,21H,3-5,8-9,19H2,1-2H3
InChIKeySFHCEBXKHDLIPS-UHFFFAOYSA-N
MW601.50 g/mol
LogP6.56
Rot. Bonds8

About 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile (PubChem CID 126311006) has the molecular formula C31H29BrN4O4 and a molecular weight of 601.50 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
PubChem CID126311006
Molecular FormulaC31H29BrN4O4
Molecular Weight601.50 g/mol
Exact Mass600.14
IUPAC Name2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1C#N
InChIInChI=1S/C31H29BrN4O4/c1-38-27-14-20(15-28(39-2)29(27)40-19-23-11-7-6-10-22(23)17-33)18-34-36-30(21-8-4-3-5-9-21)35-26-13-12-24(32)16-25(26)31(36)37/h6-7,10-16,18,21H,3-5,8-9,19H2,1-2H3
InChIKeySFHCEBXKHDLIPS-UHFFFAOYSA-N
XLogP6.56
TPSA98.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzonitrile
CID 126322004
2-[[3-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126317674
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
CID 126317967
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126299472
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323225
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126316226
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
CID 126323030
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126305986
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126324833
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile (CID 126311006) is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile?
The InChIKey is SFHCEBXKHDLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN4O4/c1-38-27-14-20(15-28(39-2)29(27)40-19-23-11-7-6-10-22(23)17-33)18-34-36-30(21-8-4-3-5-9-21)35-26-13-12-24(32)16-25(26)31(36)37/h6-7,10-16,18,21H,3-5,8-9,19H2,1-2H3.
What are the key properties of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile?
2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile has a molecular weight of 601.50 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126311006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).