2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile

C28H24Br2N4O3 — CID 126324833

IUPAC2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C28H24Br2N4O3/c1-4-17(2)27-33-24-10-9-21(29)13-22(24)28(35)34(27)32-15-18-11-23(30)26(25(12-18)36-3)37-16-20-8-6-5-7-19(20)14-31/h5-13,15,17H,4,16H2,1-3H3/t17-/m0/s1
InChIKeyXQWKPAMSEGGGAC-KRWDZBQOSA-N
MW624.33 g/mol
LogP6.78
Rot. Bonds8

About 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126324833) has the molecular formula C28H24Br2N4O3 and a molecular weight of 624.33 g/mol. Its IUPAC name is 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126324833
Molecular FormulaC28H24Br2N4O3
Molecular Weight624.33 g/mol
Exact Mass622.02
IUPAC Name2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C28H24Br2N4O3/c1-4-17(2)27-33-24-10-9-21(29)13-22(24)28(35)34(27)32-15-18-11-23(30)26(25(12-18)36-3)37-16-20-8-6-5-7-19(20)14-31/h5-13,15,17H,4,16H2,1-3H3/t17-/m0/s1
InChIKeyXQWKPAMSEGGGAC-KRWDZBQOSA-N
XLogP6.78
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.33
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile
CID 126333808
2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126329504
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126336779
6-bromo-3-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324366
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126332292
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126328435
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126329566
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126328421
2-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126316341
2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126316480
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126325851

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126324833) is 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2C#N)c(OC)c1.
What is the InChIKey of 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is XQWKPAMSEGGGAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24Br2N4O3/c1-4-17(2)27-33-24-10-9-21(29)13-22(24)28(35)34(27)32-15-18-11-23(30)26(25(12-18)36-3)37-16-20-8-6-5-7-19(20)14-31/h5-13,15,17H,4,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 624.33 g/mol, XLogP of 6.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126324833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).