6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

C23H24Br2ClN3O3 — CID 126313340

IUPAC6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@H](C)CC
InChIInChI=1S/C23H24Br2ClN3O3/c1-5-13(4)32-22-18(31-7-3)10-14(20(25)21(22)26)12-27-29-19(6-2)28-17-9-8-15(24)11-16(17)23(29)30/h8-13H,5-7H2,1-4H3/t13-/m1/s1
InChIKeyRNGBKSNDESLTPY-CYBMUJFWSA-N
MW585.72 g/mol
LogP6.60
Rot. Bonds8

About 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126313340) has the molecular formula C23H24Br2ClN3O3 and a molecular weight of 585.72 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126313340
Molecular FormulaC23H24Br2ClN3O3
Molecular Weight585.72 g/mol
Exact Mass582.99
IUPAC Name6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@H](C)CC
InChIInChI=1S/C23H24Br2ClN3O3/c1-5-13(4)32-22-18(31-7-3)10-14(20(25)21(22)26)12-27-29-19(6-2)28-17-9-8-15(24)11-16(17)23(29)30/h8-13H,5-7H2,1-4H3/t13-/m1/s1
InChIKeyRNGBKSNDESLTPY-CYBMUJFWSA-N
XLogP6.60
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one with MolForge

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Related Compounds

methyl (2R)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoate
CID 126290037
6-bromo-3-[[2-bromo-3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311274
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126289039
(2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]propanoic acid
CID 126329759
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337016
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299424
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
6-bromo-3-[(2-bromo-3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126289399
ethyl (2S)-2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126285571
6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284917
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126343708

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126313340) is 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1O[C@H](C)CC.
What is the InChIKey of 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is RNGBKSNDESLTPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24Br2ClN3O3/c1-5-13(4)32-22-18(31-7-3)10-14(20(25)21(22)26)12-27-29-19(6-2)28-17-9-8-15(24)11-16(17)23(29)30/h8-13H,5-7H2,1-4H3/t13-/m1/s1.
What are the key properties of 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 585.72 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126313340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).