5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

C14H15FN2O2S — CID 79439796

IUPAC5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)c(-c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C14H15FN2O2S/c1-2-6-20-8-11-16-13(18)12(14(19)17-11)9-4-3-5-10(15)7-9/h3-5,7H,2,6,8H2,1H3,(H2,16,17,18,19)
InChIKeyCNFGXXBPWHZEJJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.92
Rot. Bonds5

About 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one

5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 79439796) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID79439796
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
SMILESCCCSCc1nc(O)c(-c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C14H15FN2O2S/c1-2-6-20-8-11-16-13(18)12(14(19)17-11)9-4-3-5-10(15)7-9/h3-5,7H,2,6,8H2,1H3,(H2,16,17,18,19)
InChIKeyCNFGXXBPWHZEJJ-UHFFFAOYSA-N
XLogP2.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one (CID 79439796) is 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is CCCSCc1nc(O)c(-c2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CNFGXXBPWHZEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-6-20-8-11-16-13(18)12(14(19)17-11)9-4-3-5-10(15)7-9/h3-5,7H,2,6,8H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one?
5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 294.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 79439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).