5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine

C9H13FN4O2S — CID 171690527

IUPAC5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncncc2F)CC1
InChIInChI=1S/C9H13FN4O2S/c1-17(15,16)14-4-2-13(3-5-14)9-8(10)6-11-7-12-9/h6-7H,2-5H2,1H3
InChIKeyXZHOGKKPLVZWEI-UHFFFAOYSA-N
MW260.29 g/mol
LogP-0.30
Rot. Bonds2

About 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine

5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 171690527) has the molecular formula C9H13FN4O2S and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID171690527
Molecular FormulaC9H13FN4O2S
Molecular Weight260.29 g/mol
Exact Mass260.07
IUPAC Name5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2ncncc2F)CC1
InChIInChI=1S/C9H13FN4O2S/c1-17(15,16)14-4-2-13(3-5-14)9-8(10)6-11-7-12-9/h6-7H,2-5H2,1H3
InChIKeyXZHOGKKPLVZWEI-UHFFFAOYSA-N
XLogP-0.30
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 171690527) is 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CS(=O)(=O)N1CCN(c2ncncc2F)CC1.
What is the InChIKey of 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is XZHOGKKPLVZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2S/c1-17(15,16)14-4-2-13(3-5-14)9-8(10)6-11-7-12-9/h6-7H,2-5H2,1H3.
What are the key properties of 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 260.29 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 171690527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).