5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

C17H15FN4O4S2 — CID 2930389

IUPAC5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H15FN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-3-5-8(18)6-4-7)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyLMXZZLNEEGSZHB-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.03
Rot. Bonds5

About 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2930389) has the molecular formula C17H15FN4O4S2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2930389
Molecular FormulaC17H15FN4O4S2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H15FN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-3-5-8(18)6-4-7)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyLMXZZLNEEGSZHB-UHFFFAOYSA-N
XLogP2.03
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2930389) is 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccc(F)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LMXZZLNEEGSZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-3-5-8(18)6-4-7)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26).
What are the key properties of 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 422.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2930389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).