2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C12H11FN2O3S — CID 66702042

IUPAC2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(O)cc(=O)[nH]2)c1F
InChIInChI=1S/C12H11FN2O3S/c1-18-8-4-2-3-7(11(8)13)6-19-12-14-9(16)5-10(17)15-12/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOOIIJYYBOIDGIL-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.92
Rot. Bonds4

About 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66702042) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66702042
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(O)cc(=O)[nH]2)c1F
InChIInChI=1S/C12H11FN2O3S/c1-18-8-4-2-3-7(11(8)13)6-19-12-14-9(16)5-10(17)15-12/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKeyOOIIJYYBOIDGIL-UHFFFAOYSA-N
XLogP1.92
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 66702042) is 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is COc1cccc(CSc2nc(O)cc(=O)[nH]2)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is OOIIJYYBOIDGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-18-8-4-2-3-7(11(8)13)6-19-12-14-9(16)5-10(17)15-12/h2-5H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 282.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66702042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).