2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one

C14H13FN2O2S2 — CID 79960917

IUPAC2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c15-9-3-1-8(2-4-9)11-13(18)16-12(17-14(11)19)10-7-20-5-6-21-10/h1-4,10H,5-7H2,(H2,16,17,18,19)
InChIKeyWCFVKQXORZTWGH-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.80
Rot. Bonds2

About 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one

2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79960917) has the molecular formula C14H13FN2O2S2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79960917
Molecular FormulaC14H13FN2O2S2
Molecular Weight324.40 g/mol
Exact Mass324.04
IUPAC Name2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CSCCS2)nc(O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2S2/c15-9-3-1-8(2-4-9)11-13(18)16-12(17-14(11)19)10-7-20-5-6-21-10/h1-4,10H,5-7H2,(H2,16,17,18,19)
InChIKeyWCFVKQXORZTWGH-UHFFFAOYSA-N
XLogP2.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one (CID 79960917) is 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(C2CSCCS2)nc(O)c1-c1ccc(F)cc1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is WCFVKQXORZTWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S2/c15-9-3-1-8(2-4-9)11-13(18)16-12(17-14(11)19)10-7-20-5-6-21-10/h1-4,10H,5-7H2,(H2,16,17,18,19).
What are the key properties of 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 324.40 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79960917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).