3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

C21H20ClN4O3+ — CID 74610259

IUPAC3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3cccc(Cl)c3)no2)C1=O
InChIInChI=1S/C21H20ClN4O3/c1-3-13(2)26-20(27)16-9-4-5-10-17(16)25(21(26)28)12-18-23-19(24-29-18)14-7-6-8-15(22)11-14/h4-11,13,16H,3,12H2,1-2H3/q+1
InChIKeyJINNCYCFANRSHY-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.85
Rot. Bonds5

About 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione

3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 74610259) has the molecular formula C21H20ClN4O3+ and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
PubChem CID74610259
Molecular FormulaC21H20ClN4O3+
Molecular Weight411.87 g/mol
Exact Mass411.12
IUPAC Name3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3cccc(Cl)c3)no2)C1=O
InChIInChI=1S/C21H20ClN4O3/c1-3-13(2)26-20(27)16-9-4-5-10-17(16)25(21(26)28)12-18-23-19(24-29-18)14-7-6-8-15(22)11-14/h4-11,13,16H,3,12H2,1-2H3/q+1
InChIKeyJINNCYCFANRSHY-UHFFFAOYSA-N
XLogP3.85
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4aH-quinazolin-1-ium-2,4-dione
CID 75118631
3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 156591373
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75271834
3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 73370467
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
CID 53100968
3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 74610259) is 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is CCC(C)N1C(=O)C2C=CC=CC2=[N+](Cc2nc(-c3cccc(Cl)c3)no2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is JINNCYCFANRSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN4O3/c1-3-13(2)26-20(27)16-9-4-5-10-17(16)25(21(26)28)12-18-23-19(24-29-18)14-7-6-8-15(22)11-14/h4-11,13,16H,3,12H2,1-2H3/q+1.
What are the key properties of 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione?
3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 411.87 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 74610259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).