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

C17H18N4O3 — CID 119472296

IUPAC3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC1CNCCN1C(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C17H18N4O3/c1-11-8-18-6-7-21(11)14(22)9-20-10-19-15-12-4-2-3-5-13(12)24-16(15)17(20)23/h2-5,10-11,18H,6-9H2,1H3
InChIKeyXLNBJGUHCZYWFE-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.96
Rot. Bonds2

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

3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 119472296) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID119472296
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC1CNCCN1C(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C17H18N4O3/c1-11-8-18-6-7-21(11)14(22)9-20-10-19-15-12-4-2-3-5-13(12)24-16(15)17(20)23/h2-5,10-11,18H,6-9H2,1H3
InChIKeyXLNBJGUHCZYWFE-UHFFFAOYSA-N
XLogP0.96
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119633290
N-methyl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119443323
3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 120959553
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119536448
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388759
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119541004
3-[2-oxo-2-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 42920440
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119380116
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 119472296) is 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is CC1CNCCN1C(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is XLNBJGUHCZYWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-8-18-6-7-21(11)14(22)9-20-10-19-15-12-4-2-3-5-13(12)24-16(15)17(20)23/h2-5,10-11,18H,6-9H2,1H3.
What are the key properties of 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 326.36 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 119472296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).