3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C21H27N3O2 — CID 126940891

IUPAC3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(CCc3ccc4c(c3)CCO4)CC2)c1=O
InChIInChI=1S/C21H27N3O2/c1-16-13-22-15-24(21(16)25)14-18-5-9-23(10-6-18)8-4-17-2-3-20-19(12-17)7-11-26-20/h2-3,12-13,15,18H,4-11,14H2,1H3
InChIKeyDQFHMFROUCNRSH-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds5

About 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940891) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940891
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(CCc3ccc4c(c3)CCO4)CC2)c1=O
InChIInChI=1S/C21H27N3O2/c1-16-13-22-15-24(21(16)25)14-18-5-9-23(10-6-18)8-4-17-2-3-20-19(12-17)7-11-26-20/h2-3,12-13,15,18H,4-11,14H2,1H3
InChIKeyDQFHMFROUCNRSH-UHFFFAOYSA-N
XLogP2.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943655
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5,6-dimethylpyrimidin-4-one
CID 146130232
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]ethanol
CID 115665607
4-(1-bromoethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 106838375
5-methyl-3-[[1-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940857
5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940921
5-bromo-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-methylpyrimidin-4-one
CID 66311095
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
3-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidine
CID 154807715
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940725

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940891) is 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(CCc3ccc4c(c3)CCO4)CC2)c1=O.
What is the InChIKey of 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is DQFHMFROUCNRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-13-22-15-24(21(16)25)14-18-5-9-23(10-6-18)8-4-17-2-3-20-19(12-17)7-11-26-20/h2-3,12-13,15,18H,4-11,14H2,1H3.
What are the key properties of 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 353.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).