[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate

C22H21Br2N3O4 — CID 126338063

IUPAC[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H21Br2N3O4/c1-5-12(2)21-26-18-7-6-15(23)10-16(18)22(29)27(21)25-11-14-8-17(24)20(31-13(3)28)19(9-14)30-4/h6-12H,5H2,1-4H3/t12-/m0/s1
InChIKeyIDGNSCLHVGFPDY-LBPRGKRZSA-N
MW551.24 g/mol
LogP5.25
Rot. Bonds6

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

[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (PubChem CID 126338063) has the molecular formula C22H21Br2N3O4 and a molecular weight of 551.24 g/mol. Its IUPAC name is [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
PubChem CID126338063
Molecular FormulaC22H21Br2N3O4
Molecular Weight551.24 g/mol
Exact Mass548.99
IUPAC Name[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H21Br2N3O4/c1-5-12(2)21-26-18-7-6-15(23)10-16(18)22(29)27(21)25-11-14-8-17(24)20(31-13(3)28)19(9-14)30-4/h6-12H,5H2,1-4H3/t12-/m0/s1
InChIKeyIDGNSCLHVGFPDY-LBPRGKRZSA-N
XLogP5.25
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-prop-2-enylphenyl] acetate
CID 126329724
[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126337578
6-bromo-3-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126324366
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126325851
(2R)-2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311079
[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-ethoxyphenyl] acetate
CID 126328813
ethyl 2-[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 126319489
[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenyl] acetate
CID 126319137
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126336779
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126309363
2-[2,6-dibromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
CID 126328679

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate (CID 126338063) is [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC(C)=O)c(OC)c1.
What is the InChIKey of [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
The InChIKey is IDGNSCLHVGFPDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21Br2N3O4/c1-5-12(2)21-26-18-7-6-15(23)10-16(18)22(29)27(21)25-11-14-8-17(24)20(31-13(3)28)19(9-14)30-4/h6-12H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate?
[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate has a molecular weight of 551.24 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126338063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).