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

C13H18N2O2S2 — CID 79965675

IUPAC3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(C2CSCCS2)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18N2O2S2/c1-8-10(3-4-12(16)17)9(2)15-13(14-8)11-7-18-5-6-19-11/h11H,3-7H2,1-2H3,(H,16,17)
InChIKeyANLVNQWWFNTLRM-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.63
Rot. Bonds4

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

3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 79965675) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID79965675
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(C2CSCCS2)nc(C)c1CCC(=O)O
InChIInChI=1S/C13H18N2O2S2/c1-8-10(3-4-12(16)17)9(2)15-13(14-8)11-7-18-5-6-19-11/h11H,3-7H2,1-2H3,(H,16,17)
InChIKeyANLVNQWWFNTLRM-UHFFFAOYSA-N
XLogP2.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 79965675) is 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is Cc1nc(C2CSCCS2)nc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is ANLVNQWWFNTLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-8-10(3-4-12(16)17)9(2)15-13(14-8)11-7-18-5-6-19-11/h11H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 79965675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).