2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C13H14N2O2S — CID 127044463

IUPAC2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1ccc(CSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15-13/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeySUKNZTNVKAUQKY-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.33
Rot. Bonds4

About 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 127044463) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID127044463
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1ccc(CSc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15-13/h3-7H,2,8H2,1H3,(H2,14,15,16,17)
InChIKeySUKNZTNVKAUQKY-UHFFFAOYSA-N
XLogP2.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
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
N-Me-aminopyrimidinone 9
CID 56951318
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 50910523
6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 127044463) is 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is CCc1ccc(CSc2nc(O)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SUKNZTNVKAUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-9-3-5-10(6-4-9)8-18-13-14-11(16)7-12(17)15-13/h3-7H,2,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 127044463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).