6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C27H24Br2ClN3O2 — CID 126320045

IUPAC6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C27H24Br2ClN3O2/c1-4-17(3)26-32-24-10-9-20(28)13-21(24)27(34)33(26)31-14-19-11-22(29)25(23(30)12-19)35-15-18-7-5-16(2)6-8-18/h5-14,17H,4,15H2,1-3H3/t17-/m0/s1
InChIKeyJIICGIBYVLQDKY-KRWDZBQOSA-N
MW617.77 g/mol
LogP7.86
Rot. Bonds7

About 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 126320045) has the molecular formula C27H24Br2ClN3O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID126320045
Molecular FormulaC27H24Br2ClN3O2
Molecular Weight617.77 g/mol
Exact Mass614.99
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(C)cc2)c(Br)c1
InChIInChI=1S/C27H24Br2ClN3O2/c1-4-17(3)26-32-24-10-9-20(28)13-21(24)27(34)33(26)31-14-19-11-22(29)25(23(30)12-19)35-15-18-7-5-16(2)6-8-18/h5-14,17H,4,15H2,1-3H3/t17-/m0/s1
InChIKeyJIICGIBYVLQDKY-KRWDZBQOSA-N
XLogP7.86
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126323367
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126330508
4-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]methyl]benzoic acid
CID 126318557
6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126328074
6-bromo-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126327448
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-chloro-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126333276
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308343
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324119
6-bromo-2-[(2S)-butan-2-yl]-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126325394
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312158
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316418
6-bromo-2-[(2R)-butan-2-yl]-3-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126318493

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 126320045) is 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccc(C)cc2)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is JIICGIBYVLQDKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24Br2ClN3O2/c1-4-17(3)26-32-24-10-9-20(28)13-21(24)27(34)33(26)31-14-19-11-22(29)25(23(30)12-19)35-15-18-7-5-16(2)6-8-18/h5-14,17H,4,15H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 617.77 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126320045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).