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

C18H20N4O3 — CID 119541004

IUPAC3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)C1
InChIInChI=1S/C18H20N4O3/c1-19-8-12-6-7-21(9-12)15(23)10-22-11-20-16-13-4-2-3-5-14(13)25-17(16)18(22)24/h2-5,11-12,19H,6-10H2,1H3
InChIKeyAKXSOFGGLFCNRR-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.21
Rot. Bonds4

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

3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 119541004) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID119541004
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)C1
InChIInChI=1S/C18H20N4O3/c1-19-8-12-6-7-21(9-12)15(23)10-22-11-20-16-13-4-2-3-5-14(13)25-17(16)18(22)24/h2-5,11-12,19H,6-10H2,1H3
InChIKeyAKXSOFGGLFCNRR-UHFFFAOYSA-N
XLogP1.21
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119545425
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119380116
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119375446
tert-butyl N-[1-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]piperidin-4-yl]carbamate
CID 55736228
6-bromo-3-[2-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 124612752
3-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 41193739
N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
3-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119633290
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119472296
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
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-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 119541004) is 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is CNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)C1.
What is the InChIKey of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is AKXSOFGGLFCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-19-8-12-6-7-21(9-12)15(23)10-22-11-20-16-13-4-2-3-5-14(13)25-17(16)18(22)24/h2-5,11-12,19H,6-10H2,1H3.
What are the key properties of 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 340.38 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 119541004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).