1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione

C10H14N2O5S — CID 112601266

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
SMILESCc1c(O)n(CC2CCCS2(=O)=O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5S/c1-6-8(13)11-10(15)12(9(6)14)5-7-3-2-4-18(7,16)17/h7,14H,2-5H2,1H3,(H,11,13,15)
InChIKeyXXBAGYDVEXUJGA-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.87
Rot. Bonds2

About 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione

1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione (PubChem CID 112601266) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
PubChem CID112601266
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
SMILESCc1c(O)n(CC2CCCS2(=O)=O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O5S/c1-6-8(13)11-10(15)12(9(6)14)5-7-3-2-4-18(7,16)17/h7,14H,2-5H2,1H3,(H,11,13,15)
InChIKeyXXBAGYDVEXUJGA-UHFFFAOYSA-N
XLogP-0.87
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117208821
3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
CID 117206482
2-[1-[(1,1-dioxothiolan-2-yl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 81043399
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
3-[(1,1-dioxothiolan-2-yl)methyl]-2-methylimidazolidin-4-one
CID 83271086
1-(cyclopentylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112599268
1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
CID 81040609
3-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)propanamide
CID 112599367
6-hydroxy-5-methyl-1-octylpyrimidine-2,4-dione
CID 112601536
1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 81040465
6-hydroxy-5-methyl-1-(3-propoxypropyl)pyrimidine-2,4-dione
CID 112601451
6-hydroxy-1-(3-methoxypropyl)-5-methylpyrimidine-2,4-dione
CID 112599165

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione (CID 112601266) is 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione is Cc1c(O)n(CC2CCCS2(=O)=O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione?
The InChIKey is XXBAGYDVEXUJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c1-6-8(13)11-10(15)12(9(6)14)5-7-3-2-4-18(7,16)17/h7,14H,2-5H2,1H3,(H,11,13,15).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione?
1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione has a molecular weight of 274.30 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 112601266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).