3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

C18H18N6O3 — CID 120959553

IUPAC3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCNCC1c1noc(Cn2cnc3c(oc4ccccc43)c2=O)n1
InChIInChI=1S/C18H18N6O3/c1-23-7-6-19-8-12(23)17-21-14(27-22-17)9-24-10-20-15-11-4-2-3-5-13(11)26-16(15)18(24)25/h2-5,10,12,19H,6-9H2,1H3
InChIKeyHVKUTIDKXFBXEJ-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.15
Rot. Bonds3

About 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one

3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 120959553) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID120959553
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN1CCNCC1c1noc(Cn2cnc3c(oc4ccccc43)c2=O)n1
InChIInChI=1S/C18H18N6O3/c1-23-7-6-19-8-12(23)17-21-14(27-22-17)9-24-10-20-15-11-4-2-3-5-13(11)26-16(15)18(24)25/h2-5,10,12,19H,6-9H2,1H3
InChIKeyHVKUTIDKXFBXEJ-UHFFFAOYSA-N
XLogP1.15
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119472296
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558
3-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 120959512
5-[2-(1-benzofuran-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961157
5-[2-(2-chlorophenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961071
3-(1-methylpiperazin-2-yl)-5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 120960405
5-[(2-ethylphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960641
1-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]cinnolin-4-one;hydrochloride
CID 120956611
N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119443323
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536448
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388759

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 120959553) is 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is CN1CCNCC1c1noc(Cn2cnc3c(oc4ccccc43)c2=O)n1.
What is the InChIKey of 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HVKUTIDKXFBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-23-7-6-19-8-12(23)17-21-14(27-22-17)9-24-10-20-15-11-4-2-3-5-13(11)26-16(15)18(24)25/h2-5,10,12,19H,6-9H2,1H3.
What are the key properties of 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 366.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 120959553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).