6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

C19H17Br2N3O — CID 126318011

IUPAC6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2N3O/c1-3-12(2)18-23-17-9-8-15(21)10-16(17)19(25)24(18)22-11-13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyCAGZDLAFOCGICQ-GFCCVEGCSA-N
MW463.17 g/mol
LogP5.32
Rot. Bonds4

About 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (PubChem CID 126318011) has the molecular formula C19H17Br2N3O and a molecular weight of 463.17 g/mol. Its IUPAC name is 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
PubChem CID126318011
Molecular FormulaC19H17Br2N3O
Molecular Weight463.17 g/mol
Exact Mass460.97
IUPAC Name6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1
InChIInChI=1S/C19H17Br2N3O/c1-3-12(2)18-23-17-9-8-15(21)10-16(17)19(25)24(18)22-11-13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyCAGZDLAFOCGICQ-GFCCVEGCSA-N
XLogP5.32
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.17
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126322331
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126323471
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126338697
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126336635
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126325202
6-bromo-2-[(2S)-butan-2-yl]-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126332645
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126325440
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126329981

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one (CID 126318011) is 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1.
What is the InChIKey of 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
The InChIKey is CAGZDLAFOCGICQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17Br2N3O/c1-3-12(2)18-23-17-9-8-15(21)10-16(17)19(25)24(18)22-11-13-4-6-14(20)7-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one has a molecular weight of 463.17 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 126318011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).