2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one

C16H14N2O2S — CID 18470355

IUPAC2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C16H14N2O2S/c19-15-13(9-14-7-4-8-20-14)10-17-16(18-15)21-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,17,18,19)
InChIKeyMYNDLHXWOLYLPZ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.25
Rot. Bonds5

About 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one

2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470355) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470355
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCc2ccccc2)ncc1Cc1ccco1
InChIInChI=1S/C16H14N2O2S/c19-15-13(9-14-7-4-8-20-14)10-17-16(18-15)21-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,17,18,19)
InChIKeyMYNDLHXWOLYLPZ-UHFFFAOYSA-N
XLogP3.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-benzylsulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2841196
5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
CID 18470475
6-Benzyl-5-isopropyl-2-[(furan-2-ylcarbonylmethyl)thio]-pyrimidin-4(3H)-one
CID 135923994
6-Benzyl-5-ethyl-2-[(furan-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924001
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204043
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204046
(6S)-6-(furan-2-yl)-2-phenyl-5,6-dihydro-1,3-thiazin-4-one
CID 154722042
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[(4-fluorophenyl)methoxy]benzamide
CID 39954702
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-[5-(2-fluorophenyl)furan-2-yl]propanamide
CID 51240512
(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126134452
(4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126134458
(4R)-6-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137390

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one (CID 18470355) is 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCc2ccccc2)ncc1Cc1ccco1.
What is the InChIKey of 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is MYNDLHXWOLYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15-13(9-14-7-4-8-20-14)10-17-16(18-15)21-11-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,17,18,19).
What are the key properties of 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 298.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(furan-2-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).