6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

C21H22BrN3O2 — CID 126288246

IUPAC6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H22BrN3O2/c1-13(2)20-24-19-10-7-16(22)11-18(19)21(26)25(20)23-12-15-5-8-17(9-6-15)27-14(3)4/h5-14H,1-4H3
InChIKeyOSUMYDMCYRVWPH-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.95
Rot. Bonds5

About 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126288246) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126288246
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
SMILESCC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C21H22BrN3O2/c1-13(2)20-24-19-10-7-16(22)11-18(19)21(26)25(20)23-12-15-5-8-17(9-6-15)27-14(3)4/h5-14H,1-4H3
InChIKeyOSUMYDMCYRVWPH-UHFFFAOYSA-N
XLogP4.95
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126322331
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126291588
6-bromo-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297307
(2S)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126307034
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
6-bromo-3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284645
2-[[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 126291328
6-bromo-3-[(5-bromo-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126300541
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126320126

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one (CID 126288246) is 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is CC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is OSUMYDMCYRVWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-13(2)20-24-19-10-7-16(22)11-18(19)21(26)25(20)23-12-15-5-8-17(9-6-15)27-14(3)4/h5-14H,1-4H3.
What are the key properties of 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 428.33 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).