3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

C13H18N2O4S — CID 115337078

IUPAC3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-11(3-4-12(16)17)9(2)15-13(14-8)10-5-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeySLZILBGZAWXSNV-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.01
Rot. Bonds4

About 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 115337078) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID115337078
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8-11(3-4-12(16)17)9(2)15-13(14-8)10-5-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,16,17)
InChIKeySLZILBGZAWXSNV-UHFFFAOYSA-N
XLogP1.01
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
N-[2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethyl]cyclopropanamine
CID 115337427
3-[5-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115048591
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
CID 116647503
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-4-carboxylic acid
CID 115337398
3-[4,6-dimethyl-2-(oxolan-2-yl)pyrimidin-5-yl]propanoic acid
CID 65328486
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 79965675
(1S)-1-[2-(1,1-dioxothiolan-3-yl)-4-methylpyrimidin-5-yl]ethanol
CID 103431589
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 115337254
5-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 64904149

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 115337078) is 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is SLZILBGZAWXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-11(3-4-12(16)17)9(2)15-13(14-8)10-5-6-20(18,19)7-10/h10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 115337078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).