2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid

C10H12N2O4S — CID 115337398

IUPAC2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H12N2O4S/c1-6-4-8(10(13)14)12-9(11-6)7-2-3-17(15,16)5-7/h4,7H,2-3,5H2,1H3,(H,13,14)
InChIKeyDJRIPFFFOAUHTC-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.39
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid

2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 115337398) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID115337398
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C10H12N2O4S/c1-6-4-8(10(13)14)12-9(11-6)7-2-3-17(15,16)5-7/h4,7H,2-3,5H2,1H3,(H,13,14)
InChIKeyDJRIPFFFOAUHTC-UHFFFAOYSA-N
XLogP0.39
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-dichloropyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336168
3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115337078
N-(1,1-dioxothiolan-3-yl)-2,6-dimethylpyrimidine-4-carboxamide
CID 110852773
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
CID 116647503
(1S)-1-[2-(1,1-dioxothiolan-3-yl)-4-methylpyrimidin-5-yl]ethanol
CID 103431589
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 81053764
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
2-(1,4-dioxan-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 65351840
2-[cyclopropyl(methyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 107553609

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid (CID 115337398) is 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is DJRIPFFFOAUHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-6-4-8(10(13)14)12-9(11-6)7-2-3-17(15,16)5-7/h4,7H,2-3,5H2,1H3,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid?
2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 115337398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).