6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C24H27Br2N3O3 — CID 126282476

IUPAC6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C24H27Br2N3O3/c1-6-15(5)32-22-19(26)10-16(11-21(22)31-7-2)13-27-29-23(14(3)4)28-20-9-8-17(25)12-18(20)24(29)30/h8-15H,6-7H2,1-5H3/t15-/m0/s1
InChIKeyPPZBJHOYVKWNML-HNNXBMFYSA-N
MW565.31 g/mol
LogP6.50
Rot. Bonds8

About 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126282476) has the molecular formula C24H27Br2N3O3 and a molecular weight of 565.31 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126282476
Molecular FormulaC24H27Br2N3O3
Molecular Weight565.31 g/mol
Exact Mass563.04
IUPAC Name6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)CC
InChIInChI=1S/C24H27Br2N3O3/c1-6-15(5)32-22-19(26)10-16(11-21(22)31-7-2)13-27-29-23(14(3)4)28-20-9-8-17(25)12-18(20)24(29)30/h8-15H,6-7H2,1-5H3/t15-/m0/s1
InChIKeyPPZBJHOYVKWNML-HNNXBMFYSA-N
XLogP6.50
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.31
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126324587
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126283877
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126292348
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126325851
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126324071
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328255
methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126316561
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288932
6-bromo-2-[(2R)-butan-2-yl]-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126315182
6-bromo-3-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126319901
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126326688
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299424

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126282476) is 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)CC.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is PPZBJHOYVKWNML-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27Br2N3O3/c1-6-15(5)32-22-19(26)10-16(11-21(22)31-7-2)13-27-29-23(14(3)4)28-20-9-8-17(25)12-18(20)24(29)30/h8-15H,6-7H2,1-5H3/t15-/m0/s1.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 565.31 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126282476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).