2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine

C12H19ClN4O2S — CID 10245366

IUPAC2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine
SMILESO=S(=O)(CCCCl)N1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H19ClN4O2S/c13-3-1-10-20(18,19)17-8-6-16(7-9-17)11-12-14-4-2-5-15-12/h2,4-5H,1,3,6-11H2
InChIKeyGKRGUNDDFOUPOD-UHFFFAOYSA-N
MW318.83 g/mol
LogP0.55
Rot. Bonds6

About 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine

2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine (PubChem CID 10245366) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine
PubChem CID10245366
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Name2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine
SMILESO=S(=O)(CCCCl)N1CCN(Cc2ncccn2)CC1
InChIInChI=1S/C12H19ClN4O2S/c13-3-1-10-20(18,19)17-8-6-16(7-9-17)11-12-14-4-2-5-15-12/h2,4-5H,1,3,6-11H2
InChIKeyGKRGUNDDFOUPOD-UHFFFAOYSA-N
XLogP0.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine (CID 10245366) is 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine is O=S(=O)(CCCCl)N1CCN(Cc2ncccn2)CC1.
What is the InChIKey of 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine?
The InChIKey is GKRGUNDDFOUPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c13-3-1-10-20(18,19)17-8-6-16(7-9-17)11-12-14-4-2-5-15-12/h2,4-5H,1,3,6-11H2.
What are the key properties of 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine?
2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine has a molecular weight of 318.83 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloropropylsulfonyl)piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 10245366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).