[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

C21H19Br2N3O3 — CID 126319137

IUPAC[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)=O
InChIInChI=1S/C21H19Br2N3O3/c1-4-12(2)20-25-18-7-5-16(23)10-17(18)21(28)26(20)24-11-14-9-15(22)6-8-19(14)29-13(3)27/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyAEVYPWNWPQSEIC-GFCCVEGCSA-N
MW521.21 g/mol
LogP5.24
Rot. Bonds5

About [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate

[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (PubChem CID 126319137) has the molecular formula C21H19Br2N3O3 and a molecular weight of 521.21 g/mol. Its IUPAC name is [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
PubChem CID126319137
Molecular FormulaC21H19Br2N3O3
Molecular Weight521.21 g/mol
Exact Mass518.98
IUPAC Name[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)=O
InChIInChI=1S/C21H19Br2N3O3/c1-4-12(2)20-25-18-7-5-16(23)10-17(18)21(28)26(20)24-11-14-9-15(22)6-8-19(14)29-13(3)27/h5-12H,4H2,1-3H3/t12-/m1/s1
InChIKeyAEVYPWNWPQSEIC-GFCCVEGCSA-N
XLogP5.24
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.21
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126327053
[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
CID 126338063
6-bromo-2-[(2R)-butan-2-yl]-3-[(2,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126320146
6-bromo-3-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126316195
[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate
CID 126328813
(2R)-2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126341629
6-bromo-3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 137036395
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126329724
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?
The IUPAC name of [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate (CID 126319137) is [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate.
What is the SMILES notation for [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?
The canonical SMILES for [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OC(C)=O.
What is the InChIKey of [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?
The InChIKey is AEVYPWNWPQSEIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19Br2N3O3/c1-4-12(2)20-25-18-7-5-16(23)10-17(18)21(28)26(20)24-11-14-9-15(22)6-8-19(14)29-13(3)27/h5-12H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate?
[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate has a molecular weight of 521.21 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 126319137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).