2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C11H16N4O2S — CID 39757818

IUPAC2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCN1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C11H16N4O2S/c1-14-4-6-15(7-5-14)10(17)8-18-11-12-3-2-9(16)13-11/h2-3H,4-8H2,1H3,(H,12,13,16)
InChIKeyYBRBPKKYRDEKLN-UHFFFAOYSA-N
MW268.34 g/mol
LogP-0.36
Rot. Bonds3

About 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 39757818) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID39757818
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCN1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C11H16N4O2S/c1-14-4-6-15(7-5-14)10(17)8-18-11-12-3-2-9(16)13-11/h2-3H,4-8H2,1H3,(H,12,13,16)
InChIKeyYBRBPKKYRDEKLN-UHFFFAOYSA-N
XLogP-0.36
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 39757818) is 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CN1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YBRBPKKYRDEKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-14-4-6-15(7-5-14)10(17)8-18-11-12-3-2-9(16)13-11/h2-3H,4-8H2,1H3,(H,12,13,16).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 268.34 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 39757818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).