2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one

C18H20N2O4S — CID 71185883

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc3c(c2)CCO3)ncc1OC1CCCCO1
InChIInChI=1S/C18H20N2O4S/c21-17-15(24-16-3-1-2-7-23-16)10-19-18(20-17)25-11-12-4-5-14-13(9-12)6-8-22-14/h4-5,9-10,16H,1-3,6-8,11H2,(H,19,20,21)
InChIKeyZRCBSYSALDBIFO-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.90
Rot. Bonds5

About 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one

2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one (PubChem CID 71185883) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
PubChem CID71185883
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccc3c(c2)CCO3)ncc1OC1CCCCO1
InChIInChI=1S/C18H20N2O4S/c21-17-15(24-16-3-1-2-7-23-16)10-19-18(20-17)25-11-12-4-5-14-13(9-12)6-8-22-14/h4-5,9-10,16H,1-3,6-8,11H2,(H,19,20,21)
InChIKeyZRCBSYSALDBIFO-UHFFFAOYSA-N
XLogP2.90
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[[3-(difluoromethoxy)phenyl]methylsulfanyl]-5-(oxan-2-yloxy)-1H-pyrimidin-6-one
CID 71186046
2-methyl-5-(oxan-2-yloxy)-1H-pyrimidin-6-one;molecular hydrogen
CID 144503450
6-[(2R)-oxan-2-yl]oxy-3,4-dihydro-2H-naphthalen-1-one
CID 129395002
1-cyclohexyl-N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethylethane-1,2-diamine
CID 78903432
methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392743
1-cyclopentyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]guanidine;hydroiodide
CID 119147599
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671
6-(oxan-2-yloxy)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 10967372
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-2-fluoropyridine
CID 113296520
6-[2-(oxan-2-yloxy)-6-phenylmethoxyphenoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 139263952
5-(oxiran-2-ylmethyl)-2,3-dihydro-1-benzofuran
CID 104545326
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one (CID 71185883) is 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccc3c(c2)CCO3)ncc1OC1CCCCO1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
The InChIKey is ZRCBSYSALDBIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c21-17-15(24-16-3-1-2-7-23-16)10-19-18(20-17)25-11-12-4-5-14-13(9-12)6-8-22-14/h4-5,9-10,16H,1-3,6-8,11H2,(H,19,20,21).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one?
2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one has a molecular weight of 360.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethylsulfanyl)-5-(oxan-2-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 71185883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).