4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine

C17H24N4O2S2 — CID 99844030

IUPAC4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCC(C)c1ccnc(N2CCN(S(=O)(=O)CCc3cccs3)CC2)n1
InChIInChI=1S/C17H24N4O2S2/c1-14(2)16-5-7-18-17(19-16)20-8-10-21(11-9-20)25(22,23)13-6-15-4-3-12-24-15/h3-5,7,12,14H,6,8-11,13H2,1-2H3
InChIKeyZOBWFOITMKTHSN-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.36
Rot. Bonds6

About 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine

4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine (PubChem CID 99844030) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine
PubChem CID99844030
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine
SMILESCC(C)c1ccnc(N2CCN(S(=O)(=O)CCc3cccs3)CC2)n1
InChIInChI=1S/C17H24N4O2S2/c1-14(2)16-5-7-18-17(19-16)20-8-10-21(11-9-20)25(22,23)13-6-15-4-3-12-24-15/h3-5,7,12,14H,6,8-11,13H2,1-2H3
InChIKeyZOBWFOITMKTHSN-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine (CID 99844030) is 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine is CC(C)c1ccnc(N2CCN(S(=O)(=O)CCc3cccs3)CC2)n1.
What is the InChIKey of 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine?
The InChIKey is ZOBWFOITMKTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-14(2)16-5-7-18-17(19-16)20-8-10-21(11-9-20)25(22,23)13-6-15-4-3-12-24-15/h3-5,7,12,14H,6,8-11,13H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine?
4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine has a molecular weight of 380.54 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[4-(2-thiophen-2-ylethylsulfonyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 99844030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).