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

C9H12ClFN4O2S — CID 79081861

IUPAC2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C9H12ClFN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3
InChIKeyLBMDLFXPSMPRAW-UHFFFAOYSA-N
MW294.74 g/mol
LogP0.35
Rot. Bonds2

About 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine

2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 79081861) has the molecular formula C9H12ClFN4O2S and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID79081861
Molecular FormulaC9H12ClFN4O2S
Molecular Weight294.74 g/mol
Exact Mass294.04
IUPAC Name2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C9H12ClFN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3
InChIKeyLBMDLFXPSMPRAW-UHFFFAOYSA-N
XLogP0.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 79081861) is 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CS(=O)(=O)N1CCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is LBMDLFXPSMPRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(11)6-12-9(10)13-8/h6H,2-5H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 294.74 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 79081861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).