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

C19H22N4O3 — CID 119545425

IUPAC3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1
InChIInChI=1S/C19H22N4O3/c1-20-10-13-6-8-22(9-7-13)16(24)11-23-12-21-17-14-4-2-3-5-15(14)26-18(17)19(23)25/h2-5,12-13,20H,6-11H2,1H3
InChIKeyYPOJWWFXYHNYGY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.60
Rot. Bonds4

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

3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 119545425) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID119545425
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1
InChIInChI=1S/C19H22N4O3/c1-20-10-13-6-8-22(9-7-13)16(24)11-23-12-21-17-14-4-2-3-5-15(14)26-18(17)19(23)25/h2-5,12-13,20H,6-11H2,1H3
InChIKeyYPOJWWFXYHNYGY-UHFFFAOYSA-N
XLogP1.60
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119541004
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
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 119380116
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
3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119472296
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
3-[2-oxo-2-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 56535703
3-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 37399519
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386237
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119452558

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 119545425) is 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is CNCC1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1.
What is the InChIKey of 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is YPOJWWFXYHNYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-20-10-13-6-8-22(9-7-13)16(24)11-23-12-21-17-14-4-2-3-5-15(14)26-18(17)19(23)25/h2-5,12-13,20H,6-11H2,1H3.
What are the key properties of 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one?
3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 354.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 119545425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).