6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C19H15Br2N3O3 — CID 126294615

IUPAC6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H15Br2N3O3/c1-10(2)18-23-15-4-3-12(20)6-13(15)19(25)24(18)22-8-11-5-16-17(7-14(11)21)27-9-26-16/h3-8,10H,9H2,1-2H3
InChIKeyACORHTHTBRPDCM-UHFFFAOYSA-N
MW493.16 g/mol
LogP4.66
Rot. Bonds3

About 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126294615) has the molecular formula C19H15Br2N3O3 and a molecular weight of 493.16 g/mol. Its IUPAC name is 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126294615
Molecular FormulaC19H15Br2N3O3
Molecular Weight493.16 g/mol
Exact Mass490.95
IUPAC Name6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C19H15Br2N3O3/c1-10(2)18-23-15-4-3-12(20)6-13(15)19(25)24(18)22-8-11-5-16-17(7-14(11)21)27-9-26-16/h3-8,10H,9H2,1-2H3
InChIKeyACORHTHTBRPDCM-UHFFFAOYSA-N
XLogP4.66
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.16
LogP ≤ 54.66
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

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126302475
3-[[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126299791
6-bromo-2-[(2S)-butan-2-yl]-3-[(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]quinazolin-4-one
CID 126329707
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-3-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126284645
3-[[2-(1,3-benzodioxol-5-ylmethoxy)naphthalen-1-yl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126304883
6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299661
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126295913
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
6-bromo-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125819
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126294615) is 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is ACORHTHTBRPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O3/c1-10(2)18-23-15-4-3-12(20)6-13(15)19(25)24(18)22-8-11-5-16-17(7-14(11)21)27-9-26-16/h3-8,10H,9H2,1-2H3.
What are the key properties of 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 493.16 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126294615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).