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

C14H20N2O2S2 — CID 115388296

IUPAC2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid
SMILESCCC1SCCSC1c1nc(C)c(CC(=O)O)c(C)n1
InChIInChI=1S/C14H20N2O2S2/c1-4-11-13(20-6-5-19-11)14-15-8(2)10(7-12(17)18)9(3)16-14/h11,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyNQKVZHGBRPQBHP-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.02
Rot. Bonds4

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

2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid (PubChem CID 115388296) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid
PubChem CID115388296
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid
SMILESCCC1SCCSC1c1nc(C)c(CC(=O)O)c(C)n1
InChIInChI=1S/C14H20N2O2S2/c1-4-11-13(20-6-5-19-11)14-15-8(2)10(7-12(17)18)9(3)16-14/h11,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyNQKVZHGBRPQBHP-UHFFFAOYSA-N
XLogP3.02
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid (CID 115388296) is 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid is CCC1SCCSC1c1nc(C)c(CC(=O)O)c(C)n1.
What is the InChIKey of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid?
The InChIKey is NQKVZHGBRPQBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-4-11-13(20-6-5-19-11)14-15-8(2)10(7-12(17)18)9(3)16-14/h11,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid?
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]acetic acid has a molecular weight of 312.46 g/mol, XLogP of 3.02, 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]acetic acid is sourced from PubChem (CID 115388296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).