4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione

C11H13ClN4O2S — CID 80547174

IUPAC4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cc(Cl)nc(SC)n1
InChIInChI=1S/C11H13ClN4O2S/c1-3-6-10(18)15-9(17)5-16(6)8-4-7(12)13-11(14-8)19-2/h4,6H,3,5H2,1-2H3,(H,15,17,18)
InChIKeyYBECPQOXRCMYEB-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.09
Rot. Bonds3

About 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione

4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 80547174) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
PubChem CID80547174
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1cc(Cl)nc(SC)n1
InChIInChI=1S/C11H13ClN4O2S/c1-3-6-10(18)15-9(17)5-16(6)8-4-7(12)13-11(14-8)19-2/h4,6H,3,5H2,1-2H3,(H,15,17,18)
InChIKeyYBECPQOXRCMYEB-UHFFFAOYSA-N
XLogP1.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione (CID 80547174) is 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1cc(Cl)nc(SC)n1.
What is the InChIKey of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is YBECPQOXRCMYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-3-6-10(18)15-9(17)5-16(6)8-4-7(12)13-11(14-8)19-2/h4,6H,3,5H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 300.77 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 80547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).