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

C11H16N2O2S2 — CID 79973164

IUPAC2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2CSCCS2)[nH]c1=O
InChIInChI=1S/C11H16N2O2S2/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-16-4-5-17-8/h8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeySHACYOMXNKWQRI-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.95
Rot. Bonds3

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

2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (PubChem CID 79973164) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
PubChem CID79973164
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(O)nc(C2CSCCS2)[nH]c1=O
InChIInChI=1S/C11H16N2O2S2/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-16-4-5-17-8/h8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeySHACYOMXNKWQRI-UHFFFAOYSA-N
XLogP1.95
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.95
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)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one (CID 79973164) is 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is CCCc1c(O)nc(C2CSCCS2)[nH]c1=O.
What is the InChIKey of 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
The InChIKey is SHACYOMXNKWQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-2-3-7-10(14)12-9(13-11(7)15)8-6-16-4-5-17-8/h8H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one?
2-(1,4-dithian-2-yl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one has a molecular weight of 272.39 g/mol, XLogP of 1.95, 3 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)-4-hydroxy-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79973164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).