6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one

C20H18BrI2N3O2 — CID 126312686

IUPAC6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H18BrI2N3O2/c1-4-11(2)28-19-16(22)7-13(8-17(19)23)10-24-26-12(3)25-18-6-5-14(21)9-15(18)20(26)27/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyPXYZPRUBNHYZRR-NSHDSACASA-N
MW666.10 g/mol
LogP5.74
Rot. Bonds5

About 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126312686) has the molecular formula C20H18BrI2N3O2 and a molecular weight of 666.10 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126312686
Molecular FormulaC20H18BrI2N3O2
Molecular Weight666.10 g/mol
Exact Mass664.87
IUPAC Name6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCC[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
InChIInChI=1S/C20H18BrI2N3O2/c1-4-11(2)28-19-16(22)7-13(8-17(19)23)10-24-26-12(3)25-18-6-5-14(21)9-15(18)20(26)27/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyPXYZPRUBNHYZRR-NSHDSACASA-N
XLogP5.74
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.10
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286964
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302328
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125747
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299424
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126324071
ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126308081
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-iodophenoxy]propanoate
CID 126286229
ethyl (2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoate
CID 126314069
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126304225
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304360

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126312686) is 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one is CC[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I.
What is the InChIKey of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is PXYZPRUBNHYZRR-NSHDSACASA-N. The full InChI is InChI=1S/C20H18BrI2N3O2/c1-4-11(2)28-19-16(22)7-13(8-17(19)23)10-24-26-12(3)25-18-6-5-14(21)9-15(18)20(26)27/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 666.10 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126312686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).