3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one

C14H24N2O2S — CID 135885595

IUPAC3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one
SMILESCCc1c(O)nc(S[C@H](C)CC)n([C@@H](C)CC)c1=O
InChIInChI=1S/C14H24N2O2S/c1-6-9(4)16-13(18)11(8-3)12(17)15-14(16)19-10(5)7-2/h9-10,17H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyZNXMRWUEYRYFSC-VHSXEESVSA-N
MW284.43 g/mol
LogP3.37
Rot. Bonds6

About 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one

3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one (PubChem CID 135885595) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one
PubChem CID135885595
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Name3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one
SMILESCCc1c(O)nc(S[C@H](C)CC)n([C@@H](C)CC)c1=O
InChIInChI=1S/C14H24N2O2S/c1-6-9(4)16-13(18)11(8-3)12(17)15-14(16)19-10(5)7-2/h9-10,17H,6-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyZNXMRWUEYRYFSC-VHSXEESVSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one?
The IUPAC name of 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one (CID 135885595) is 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one?
The canonical SMILES for 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one is CCc1c(O)nc(S[C@H](C)CC)n([C@@H](C)CC)c1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one?
The InChIKey is ZNXMRWUEYRYFSC-VHSXEESVSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-6-9(4)16-13(18)11(8-3)12(17)15-14(16)19-10(5)7-2/h9-10,17H,6-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one?
3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one has a molecular weight of 284.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 135885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).