2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile

C23H19BrCl2N4O2 — CID 126308948

IUPAC2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C23H19BrCl2N4O2/c24-16-6-7-20-17(12-16)23(31)30(22(29-20)15-4-2-1-3-5-15)28-13-14-10-18(25)21(19(26)11-14)32-9-8-27/h6-7,10-13,15H,1-5,9H2
InChIKeyKPIXHRYWHGEIIR-UHFFFAOYSA-N
MW534.24 g/mol
LogP6.30
Rot. Bonds5

About 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile (PubChem CID 126308948) has the molecular formula C23H19BrCl2N4O2 and a molecular weight of 534.24 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
PubChem CID126308948
Molecular FormulaC23H19BrCl2N4O2
Molecular Weight534.24 g/mol
Exact Mass532.01
IUPAC Name2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
SMILESN#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl
InChIInChI=1S/C23H19BrCl2N4O2/c24-16-6-7-20-17(12-16)23(31)30(22(29-20)15-4-2-1-3-5-15)28-13-14-10-18(25)21(19(26)11-14)32-9-8-27/h6-7,10-13,15H,1-5,9H2
InChIKeyKPIXHRYWHGEIIR-UHFFFAOYSA-N
XLogP6.30
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile with MolForge

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Related Compounds

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile
CID 126329852
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126302744
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126324089
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429
6-bromo-3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126330244
2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
CID 126320748
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594
6-bromo-3-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126333512
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile?
The IUPAC name of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile (CID 126308948) is 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile is N#CCOc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1Cl.
What is the InChIKey of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile?
The InChIKey is KPIXHRYWHGEIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2N4O2/c24-16-6-7-20-17(12-16)23(31)30(22(29-20)15-4-2-1-3-5-15)28-13-14-10-18(25)21(19(26)11-14)32-9-8-27/h6-7,10-13,15H,1-5,9H2.
What are the key properties of 2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile?
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile has a molecular weight of 534.24 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-dichlorophenoxy]acetonitrile is sourced from PubChem (CID 126308948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).