4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

C13H14N2O2S — CID 127045635

IUPAC4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCc2ccccc2)[nH]1
InChIInChI=1S/C13H14N2O2S/c16-11-9-12(17)15-13(14-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,14,15,16,17)
InChIKeyGMDYFGCKEKGNAM-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.20
Rot. Bonds5

About 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 127045635) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID127045635
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(SCCCc2ccccc2)[nH]1
InChIInChI=1S/C13H14N2O2S/c16-11-9-12(17)15-13(14-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,14,15,16,17)
InChIKeyGMDYFGCKEKGNAM-UHFFFAOYSA-N
XLogP2.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.20
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-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one (CID 127045635) is 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(O)nc(SCCCc2ccccc2)[nH]1.
What is the InChIKey of 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GMDYFGCKEKGNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-11-9-12(17)15-13(14-11)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,14,15,16,17).
What are the key properties of 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 127045635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).