2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

C16H19FN2O3S — CID 135543429

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCOc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F
InChIInChI=1S/C16H19FN2O3S/c1-10(2)8-19-15(21)7-14(20)18-16(19)23-9-11-4-5-13(22-3)12(17)6-11/h4-7,10,20H,8-9H2,1-3H3
InChIKeyIZFUUBIEZHRVKD-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 135543429) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID135543429
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCOc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F
InChIInChI=1S/C16H19FN2O3S/c1-10(2)8-19-15(21)7-14(20)18-16(19)23-9-11-4-5-13(22-3)12(17)6-11/h4-7,10,20H,8-9H2,1-3H3
InChIKeyIZFUUBIEZHRVKD-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(Z)-5-(4-methoxybenzylidene)-2-(piperidin-1-yl)thiazol-4(5H)-one
CID 690363
N,N-diethyl-2-{[4-hydroxy-5-(4-methoxybenzyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}acetamide
CID 1073977
1-Allyl-2-(allylthio)-4-(4-methoxyphenyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 2058386
2-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-6-hydroxy-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 1073978
N-butyl-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 3149883
2-(2-((2-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(4-methoxyphenethyl)acetamide
CID 135952760
(5E)-5-[(4-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 690362
8-hydroxy-7-(4-methoxybenzyl)-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 135403102
US10085986, Example 35
CID 71204080
6-Amino-2-[(4-methoxybenzyl)sulfanyl]-4-pyrimidinol
CID 135399190
5-(4-methoxybenzylidene)-2-(4-methyl-1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 1822988
2-[(3-Methoxyphenyl)methylsulfanyl]-3,6-dimethylpyrimidin-4-one
CID 7338869

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (CID 135543429) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is COc1ccc(CSc2nc(O)cc(=O)n2CC(C)C)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is IZFUUBIEZHRVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-10(2)8-19-15(21)7-14(20)18-16(19)23-9-11-4-5-13(22-3)12(17)6-11/h4-7,10,20H,8-9H2,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 338.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 135543429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).