6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

C21H18Br2N4O — CID 137160403

IUPAC6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N4O/c1-3-12(2)20-26-19-7-5-15(23)9-17(19)21(28)27(20)25-11-13-10-24-18-6-4-14(22)8-16(13)18/h4-12,24H,3H2,1-2H3/t12-/m0/s1
InChIKeyRHZAVDDOWIPMBN-LBPRGKRZSA-N
MW502.21 g/mol
LogP5.80
Rot. Bonds4

About 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one

6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 137160403) has the molecular formula C21H18Br2N4O and a molecular weight of 502.21 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID137160403
Molecular FormulaC21H18Br2N4O
Molecular Weight502.21 g/mol
Exact Mass499.98
IUPAC Name6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C21H18Br2N4O/c1-3-12(2)20-26-19-7-5-15(23)9-17(19)21(28)27(20)25-11-13-10-24-18-6-4-14(22)8-16(13)18/h4-12,24H,3H2,1-2H3/t12-/m0/s1
InChIKeyRHZAVDDOWIPMBN-LBPRGKRZSA-N
XLogP5.80
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.21
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126323471
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126326574
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126334267
6-bromo-2-[(2S)-butan-2-yl]-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126322331
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
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-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316195
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316333

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one (CID 137160403) is 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is RHZAVDDOWIPMBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18Br2N4O/c1-3-12(2)20-26-19-7-5-15(23)9-17(19)21(28)27(20)25-11-13-10-24-18-6-4-14(22)8-16(13)18/h4-12,24H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one?
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 502.21 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 137160403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).