2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

C12H13N3O2S — CID 113355458

IUPAC2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCC[C@H](O)c1ccc(Sc2nccc(=O)[nH]2)cn1
InChIInChI=1S/C12H13N3O2S/c1-2-10(16)9-4-3-8(7-14-9)18-12-13-6-5-11(17)15-12/h3-7,10,16H,2H2,1H3,(H,13,15,17)/t10-/m0/s1
InChIKeyWVNBUEYQFWJCNL-JTQLQIEISA-N
MW263.32 g/mol
LogP1.76
Rot. Bonds4

About 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one

2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 113355458) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID113355458
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCC[C@H](O)c1ccc(Sc2nccc(=O)[nH]2)cn1
InChIInChI=1S/C12H13N3O2S/c1-2-10(16)9-4-3-8(7-14-9)18-12-13-6-5-11(17)15-12/h3-7,10,16H,2H2,1H3,(H,13,15,17)/t10-/m0/s1
InChIKeyWVNBUEYQFWJCNL-JTQLQIEISA-N
XLogP1.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (CID 113355458) is 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is CC[C@H](O)c1ccc(Sc2nccc(=O)[nH]2)cn1.
What is the InChIKey of 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is WVNBUEYQFWJCNL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-10(16)9-4-3-8(7-14-9)18-12-13-6-5-11(17)15-12/h3-7,10,16H,2H2,1H3,(H,13,15,17)/t10-/m0/s1.
What are the key properties of 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 263.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 113355458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).