7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C22H19N7O4 — CID 95920790

IUPAC7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCOc1cccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)c1OC
InChIInChI=1S/C22H19N7O4/c1-31-16-10-6-9-15(19(16)32-2)20-25-18(33-27-20)13-29-22(30)28-12-11-17(24-21(28)26-29)23-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H,23,24,26)
InChIKeyJJFOWWLSHVLZPW-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.75
Rot. Bonds7

About 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 95920790) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID95920790
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCOc1cccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)c1OC
InChIInChI=1S/C22H19N7O4/c1-31-16-10-6-9-15(19(16)32-2)20-25-18(33-27-20)13-29-22(30)28-12-11-17(24-21(28)26-29)23-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H,23,24,26)
InChIKeyJJFOWWLSHVLZPW-UHFFFAOYSA-N
XLogP2.75
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one with MolForge

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Related Compounds

7-anilino-2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920787
7-(4-fluoroanilino)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921244
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919385
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 53157884
2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 95911504
5-(indazol-1-ylmethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 29153480
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921477
2-(7-anilino-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94683438
N-benzyl-3-(2,3-dimethoxyphenyl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 46342172
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907

Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 95920790) is 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is COc1cccc(-c2noc(Cn3nc4nc(Nc5ccccc5)ccn4c3=O)n2)c1OC.
What is the InChIKey of 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is JJFOWWLSHVLZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-31-16-10-6-9-15(19(16)32-2)20-25-18(33-27-20)13-29-22(30)28-12-11-17(24-21(28)26-29)23-14-7-4-3-5-8-14/h3-12H,13H2,1-2H3,(H,23,24,26).
What are the key properties of 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 445.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 95920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).