3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one

C19H16BrN3O3 — CID 126333404

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O3/c1-2-3-18-22-15-6-5-13(20)9-14(15)19(24)23(18)21-10-12-4-7-16-17(8-12)26-11-25-16/h4-10H,2-3,11H2,1H3
InChIKeyRUSXPWINHCPEOT-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.72
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one (PubChem CID 126333404) has the molecular formula C19H16BrN3O3 and a molecular weight of 414.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
PubChem CID126333404
Molecular FormulaC19H16BrN3O3
Molecular Weight414.26 g/mol
Exact Mass413.04
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16BrN3O3/c1-2-3-18-22-15-6-5-13(20)9-14(15)19(24)23(18)21-10-12-4-7-16-17(8-12)26-11-25-16/h4-10H,2-3,11H2,1H3
InChIKeyRUSXPWINHCPEOT-UHFFFAOYSA-N
XLogP3.72
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.72
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-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
CID 126323495
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126292470
6-bromo-3-[(5-methylthiophen-2-yl)methylideneamino]-2-propylquinazolin-4-one
CID 126319220
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126327629
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126318421
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325578

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one (CID 126333404) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one?
The InChIKey is RUSXPWINHCPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3/c1-2-3-18-22-15-6-5-13(20)9-14(15)19(24)23(18)21-10-12-4-7-16-17(8-12)26-11-25-16/h4-10H,2-3,11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one has a molecular weight of 414.26 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one is sourced from PubChem (CID 126333404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).