1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C14H16N4O2S — CID 54177697

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@@H]2CCCO2)cc1Cc1cncnc1
InChIInChI=1S/C14H16N4O2S/c19-13-11(4-10-5-15-9-16-6-10)7-18(14(21)17-13)8-12-2-1-3-20-12/h5-7,9,12H,1-4,8H2,(H,17,19,21)/t12-/m0/s1
InChIKeyOZPAYHNTKUMXHT-LBPRGKRZSA-N
MW304.38 g/mol
LogP1.47
Rot. Bonds4

About 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 54177697) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID54177697
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C[C@@H]2CCCO2)cc1Cc1cncnc1
InChIInChI=1S/C14H16N4O2S/c19-13-11(4-10-5-15-9-16-6-10)7-18(14(21)17-13)8-12-2-1-3-20-12/h5-7,9,12H,1-4,8H2,(H,17,19,21)/t12-/m0/s1
InChIKeyOZPAYHNTKUMXHT-LBPRGKRZSA-N
XLogP1.47
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 165479640
3-(oxolan-2-ylmethyl)-9-[6-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidenepurin-9-yl]-2-sulfanylidenepurin-6-one
CID 91191868
2-[3-(oxolan-2-ylmethyl)imidazol-4-yl]acetic acid
CID 83820777
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
1-(oxan-2-ylmethyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875071
3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 7026051
6-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)pyrrolo[2,3-c]pyridin-7-one
CID 53164579
7-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 19576814
7-(1-methylpyrazol-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
CID 29090281
6-amino-5-nitroso-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one;6-amino-1-(oxolan-2-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 159461021
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 54177697) is 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C[C@@H]2CCCO2)cc1Cc1cncnc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OZPAYHNTKUMXHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-13-11(4-10-5-15-9-16-6-10)7-18(14(21)17-13)8-12-2-1-3-20-12/h5-7,9,12H,1-4,8H2,(H,17,19,21)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 304.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 54177697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).