2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid

C12H16N4O3S — CID 2815242

IUPAC2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O3S/c17-10(8-20-9-11(18)19)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3H,4-9H2,(H,18,19)
InChIKeyJBMPOJDPMUJIGY-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.06
Rot. Bonds5

About 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid (PubChem CID 2815242) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid
PubChem CID2815242
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H16N4O3S/c17-10(8-20-9-11(18)19)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3H,4-9H2,(H,18,19)
InChIKeyJBMPOJDPMUJIGY-UHFFFAOYSA-N
XLogP-0.06
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid (CID 2815242) is 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The InChIKey is JBMPOJDPMUJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(8-20-9-11(18)19)15-4-6-16(7-5-15)12-13-2-1-3-14-12/h1-3H,4-9H2,(H,18,19).
What are the key properties of 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid has a molecular weight of 296.35 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 2815242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).