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

C10H14N2O2S2 — CID 79972985

IUPAC2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(C2CSCCS2)[nH]c1=O
InChIInChI=1S/C10H14N2O2S2/c1-2-6-9(13)11-8(12-10(6)14)7-5-15-3-4-16-7/h7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPKUPTVVCLKLDRJ-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.56
Rot. Bonds2

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

2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 79972985) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
PubChem CID79972985
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
SMILESCCc1c(O)nc(C2CSCCS2)[nH]c1=O
InChIInChI=1S/C10H14N2O2S2/c1-2-6-9(13)11-8(12-10(6)14)7-5-15-3-4-16-7/h7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyPKUPTVVCLKLDRJ-UHFFFAOYSA-N
XLogP1.56
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.56
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-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one (CID 79972985) is 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one is CCc1c(O)nc(C2CSCCS2)[nH]c1=O.
What is the InChIKey of 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is PKUPTVVCLKLDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-2-6-9(13)11-8(12-10(6)14)7-5-15-3-4-16-7/h7H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one?
2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 258.37 g/mol, XLogP of 1.56, 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-ethyl-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 79972985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).