1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

C11H16N4OS — CID 39073752

IUPAC1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCN1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C11H16N4OS/c1-14-5-7-15(8-6-14)10(16)9-17-11-12-3-2-4-13-11/h2-4H,5-9H2,1H3
InChIKeyYIJFPPBCLPHYLN-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.34
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 39073752) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID39073752
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCN1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C11H16N4OS/c1-14-5-7-15(8-6-14)10(16)9-17-11-12-3-2-4-13-11/h2-4H,5-9H2,1H3
InChIKeyYIJFPPBCLPHYLN-UHFFFAOYSA-N
XLogP0.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 39073752) is 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is CN1CCN(C(=O)CSc2ncccn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is YIJFPPBCLPHYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-14-5-7-15(8-6-14)10(16)9-17-11-12-3-2-4-13-11/h2-4H,5-9H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 252.34 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 39073752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).