2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile

C20H15Br2ClN4O2 — CID 126303739

IUPAC2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Br)c1
InChIInChI=1S/C20H15Br2ClN4O2/c1-11(2)19-26-17-4-3-13(21)9-14(17)20(28)27(19)25-10-12-7-15(22)18(16(23)8-12)29-6-5-24/h3-4,7-11H,6H2,1-2H3
InChIKeyLPEPNRLEUQFKDI-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.48
Rot. Bonds5

About 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile (PubChem CID 126303739) has the molecular formula C20H15Br2ClN4O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
PubChem CID126303739
Molecular FormulaC20H15Br2ClN4O2
Molecular Weight538.63 g/mol
Exact Mass535.93
IUPAC Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Br)c1
InChIInChI=1S/C20H15Br2ClN4O2/c1-11(2)19-26-17-4-3-13(21)9-14(17)20(28)27(19)25-10-12-7-15(22)18(16(23)8-12)29-6-5-24/h3-4,7-11H,6H2,1-2H3
InChIKeyLPEPNRLEUQFKDI-UHFFFAOYSA-N
XLogP5.48
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.48
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

methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528
2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126291580
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324119
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]-N-(4-fluorophenyl)acetamide
CID 126295876
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
CID 126308948
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126323545
6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126320045
methyl 2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]acetate
CID 126333983
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288932

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile (CID 126303739) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile?
The InChIKey is LPEPNRLEUQFKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Br2ClN4O2/c1-11(2)19-26-17-4-3-13(21)9-14(17)20(28)27(19)25-10-12-7-15(22)18(16(23)8-12)29-6-5-24/h3-4,7-11H,6H2,1-2H3.
What are the key properties of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile?
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile has a molecular weight of 538.63 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile is sourced from PubChem (CID 126303739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).