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

C15H22N2O2S2 — CID 115388303

IUPAC2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCCC1SCCSC1c1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C15H22N2O2S2/c1-5-11-13(21-7-6-20-11)14-16-9(3)12(10(4)17-14)8(2)15(18)19/h8,11,13H,5-7H2,1-4H3,(H,18,19)
InChIKeyMZDPWEFNKXTNIL-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.58
Rot. Bonds4

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

2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 115388303) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID115388303
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCCC1SCCSC1c1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C15H22N2O2S2/c1-5-11-13(21-7-6-20-11)14-16-9(3)12(10(4)17-14)8(2)15(18)19/h8,11,13H,5-7H2,1-4H3,(H,18,19)
InChIKeyMZDPWEFNKXTNIL-UHFFFAOYSA-N
XLogP3.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 115388296
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 115388859
2-(3-ethyl-1,4-dithian-2-yl)-5-fluoro-6-methylpyrimidin-4-amine
CID 113299823
2-(3-ethyl-1,4-dithian-2-yl)-N,5,6-trimethylpyrimidin-4-amine
CID 115388526
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
5-bromo-N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-amine
CID 115388571
3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
CID 115385468
2-[4,6-dimethyl-2-(3-methylcyclopentyl)pyrimidin-5-yl]propanoic acid
CID 65413392
2-[2-(3-ethyl-1,4-dithian-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136989127
2-[2-(1-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 116727389
[2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-yl]methanamine
CID 113299858
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 115388303) is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is CCC1SCCSC1c1nc(C)c(C(C)C(=O)O)c(C)n1.
What is the InChIKey of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is MZDPWEFNKXTNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-5-11-13(21-7-6-20-11)14-16-9(3)12(10(4)17-14)8(2)15(18)19/h8,11,13H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 326.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 115388303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).