3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one

C20H18N4O4 — CID 53060174

IUPAC3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
SMILESCOc1cccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1OC
InChIInChI=1S/C20H18N4O4/c1-12-21-15-9-5-4-7-13(15)20(25)24(12)11-17-22-19(28-23-17)14-8-6-10-16(26-2)18(14)27-3/h4-10H,11H2,1-3H3
InChIKeyWUYCRSIAWSCSFM-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.82
Rot. Bonds5

About 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one

3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one (PubChem CID 53060174) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
PubChem CID53060174
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
SMILESCOc1cccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1OC
InChIInChI=1S/C20H18N4O4/c1-12-21-15-9-5-4-7-13(15)20(25)24(12)11-17-22-19(28-23-17)14-8-6-10-16(26-2)18(14)27-3/h4-10H,11H2,1-3H3
InChIKeyWUYCRSIAWSCSFM-UHFFFAOYSA-N
XLogP2.82
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one (CID 53060174) is 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one is COc1cccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1OC.
What is the InChIKey of 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one?
The InChIKey is WUYCRSIAWSCSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-21-15-9-5-4-7-13(15)20(25)24(12)11-17-22-19(28-23-17)14-8-6-10-16(26-2)18(14)27-3/h4-10H,11H2,1-3H3.
What are the key properties of 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one?
3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one has a molecular weight of 378.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one is sourced from PubChem (CID 53060174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).