4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine

C13H17N5O2S — CID 71800070

IUPAC4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-12(14-11-15-13)16-4-2-3-5-16/h2-5,10-11H,6-9H2,1H3
InChIKeyNMOOJEAHFUBAGF-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.35
Rot. Bonds3

About 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine

4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine (PubChem CID 71800070) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine
PubChem CID71800070
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C13H17N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-12(14-11-15-13)16-4-2-3-5-16/h2-5,10-11H,6-9H2,1H3
InChIKeyNMOOJEAHFUBAGF-UHFFFAOYSA-N
XLogP0.35
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.35
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)-6-pyrrol-1-ylpyrimidine?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine (CID 71800070) is 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine is CS(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine?
The InChIKey is NMOOJEAHFUBAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-21(19,20)18-8-6-17(7-9-18)13-10-12(14-11-15-13)16-4-2-3-5-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine?
4-(4-methylsulfonylpiperazin-1-yl)-6-pyrrol-1-ylpyrimidine has a molecular weight of 307.38 g/mol, XLogP of 0.35, 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)-6-pyrrol-1-ylpyrimidine is sourced from PubChem (CID 71800070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).