4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine

C13H21N5O2S — CID 70703168

IUPAC4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C13H21N5O2S/c1-21(19,20)18-10-8-16(9-11-18)12-4-5-14-13(15-12)17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3
InChIKeyVCLFXLUYDDQBOW-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.16
Rot. Bonds3

About 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine

4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine (PubChem CID 70703168) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
PubChem CID70703168
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C13H21N5O2S/c1-21(19,20)18-10-8-16(9-11-18)12-4-5-14-13(15-12)17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3
InChIKeyVCLFXLUYDDQBOW-UHFFFAOYSA-N
XLogP0.16
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine (CID 70703168) is 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine is CS(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is VCLFXLUYDDQBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-21(19,20)18-10-8-16(9-11-18)12-4-5-14-13(15-12)17-6-2-3-7-17/h4-5H,2-3,6-11H2,1H3.
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine?
4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 311.41 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazin-1-yl)-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 70703168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).