4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one

C14H16N2O2S — CID 127045103

IUPAC4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCCc2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O2S/c17-12-10-13(18)16-14(15-12)19-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16,17,18)
InChIKeyLABYUMHKNMNLQJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.59
Rot. Bonds6

About 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 127045103) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID127045103
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCCc2ccccc2)[nH]1
InChIInChI=1S/C14H16N2O2S/c17-12-10-13(18)16-14(15-12)19-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16,17,18)
InChIKeyLABYUMHKNMNLQJ-UHFFFAOYSA-N
XLogP2.59
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.59
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-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
N-Hydroxy-3-[(6-Oxo-4-Phenyl-1,6-Dihydropyrimidin-2-Yl)sulfanyl]propanamide
CID 135541986
(4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135449775

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one (CID 127045103) is 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(O)nc(SCCCCc2ccccc2)[nH]1.
What is the InChIKey of 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LABYUMHKNMNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-12-10-13(18)16-14(15-12)19-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,15,16,17,18).
What are the key properties of 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 276.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 127045103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).