2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

C13H20N2O3S — CID 55256385

IUPAC2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(CC)C(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-10(5-2)9(3)15-7-6-11(16)14-13(15)19-8-12(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyVCKICZIJQKJFDQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.42
Rot. Bonds7

About 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 55256385) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID55256385
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCCC(CC)C(C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C13H20N2O3S/c1-4-10(5-2)9(3)15-7-6-11(16)14-13(15)19-8-12(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyVCKICZIJQKJFDQ-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 55256385) is 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is CCC(CC)C(C)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is VCKICZIJQKJFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-10(5-2)9(3)15-7-6-11(16)14-13(15)19-8-12(17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethylpentan-2-yl)-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55256385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).