4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one

C15H18N2O2S — CID 135471539

IUPAC4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SCCCCO)[nH]1
InChIInChI=1S/C15H18N2O2S/c18-8-4-5-9-20-15-16-13(11-14(19)17-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2,(H,16,17,19)
InChIKeyDAXNMUVSSUORGC-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.23
Rot. Bonds7

About 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135471539) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135471539
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2ccccc2)nc(SCCCCO)[nH]1
InChIInChI=1S/C15H18N2O2S/c18-8-4-5-9-20-15-16-13(11-14(19)17-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2,(H,16,17,19)
InChIKeyDAXNMUVSSUORGC-UHFFFAOYSA-N
XLogP2.23
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136684378
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135402792
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
CID 135541993
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
4-benzyl-2-methoxy-1H-pyrimidin-6-one
CID 135483738
6-[[6-oxo-4-(1-phenylethyl)-1H-pyrimidin-2-yl]sulfanyl]hexanoic acid
CID 135541950
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one (CID 135471539) is 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(Cc2ccccc2)nc(SCCCCO)[nH]1.
What is the InChIKey of 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is DAXNMUVSSUORGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-8-4-5-9-20-15-16-13(11-14(19)17-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2,(H,16,17,19).
What are the key properties of 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 290.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135471539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).