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

C11H11N3O2S — CID 114057142

IUPAC2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCC(O)c1cccnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H11N3O2S/c1-7(15)8-3-2-5-12-10(8)17-11-13-6-4-9(16)14-11/h2-7,15H,1H3,(H,13,14,16)
InChIKeyFQNQRVWIZXHBMQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.37
Rot. Bonds3

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

2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 114057142) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID114057142
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCC(O)c1cccnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H11N3O2S/c1-7(15)8-3-2-5-12-10(8)17-11-13-6-4-9(16)14-11/h2-7,15H,1H3,(H,13,14,16)
InChIKeyFQNQRVWIZXHBMQ-UHFFFAOYSA-N
XLogP1.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63814474
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
(1R)-1-[2-(2-methylphenyl)sulfanyl-3-pyridinyl]ethanol
CID 114057152
(1R)-1-[2-(2-bromophenyl)sulfanyl-3-pyridinyl]ethanol
CID 114057147
2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 63728381
1-[2-(4-methoxyphenyl)sulfanyl-3-pyridinyl]ethanol
CID 114057131
2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
2-[[3-[1-(ethylamino)ethyl]-2-pyridinyl]sulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136835784
(1R)-1-[2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-pyridinyl]ethanol
CID 114057189
2-[(1S)-1-hydroxyethyl]-1H-pyrimidin-6-one
CID 45080108
2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 113355458

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one (CID 114057142) is 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is CC(O)c1cccnc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is FQNQRVWIZXHBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7(15)8-3-2-5-12-10(8)17-11-13-6-4-9(16)14-11/h2-7,15H,1H3,(H,13,14,16).
What are the key properties of 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one?
2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 249.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114057142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).