3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

C13H20N4O2S — CID 72849895

IUPAC3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1ccnc(N2CCN(C3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C13H20N4O2S/c1-11-2-4-14-13(15-11)17-7-5-16(6-8-17)12-3-9-20(18,19)10-12/h2,4,12H,3,5-10H2,1H3
InChIKeyJFAZWVRSBXUBOK-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.09
Rot. Bonds2

About 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 72849895) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID72849895
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESCc1ccnc(N2CCN(C3CCS(=O)(=O)C3)CC2)n1
InChIInChI=1S/C13H20N4O2S/c1-11-2-4-14-13(15-11)17-7-5-16(6-8-17)12-3-9-20(18,19)10-12/h2,4,12H,3,5-10H2,1H3
InChIKeyJFAZWVRSBXUBOK-UHFFFAOYSA-N
XLogP0.09
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-isopropyl-4-{1-[2-(methylsulfonyl)ethyl]-1H-imidazol-2-yl}pyrimidine
CID 56913490
3-[4-(2-Tert-butylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 71983541
N,N-dimethyl-4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazine-1-sulfonamide
CID 95808509
2-{4-[2-(Methylsulfonyl)ethyl]piperazin-1-yl}-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56880503
2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine
CID 99948952
N,N-dimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-2-sulfonamide
CID 22444231
2-(4-Ethenylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 176079811
4-(4-Mesyl-1-piperazinyl)-6-methylpyrimidine
CID 14838566
4-(Pyrimidin-4-ylmethylsulfanylmethyl)pyrimidine
CID 91216006
2-(4-Methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
N-(1,1-dioxidotetrahydro-3-thienyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 47156609
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 72849895) is 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is Cc1ccnc(N2CCN(C3CCS(=O)(=O)C3)CC2)n1.
What is the InChIKey of 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is JFAZWVRSBXUBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-11-2-4-14-13(15-11)17-7-5-16(6-8-17)12-3-9-20(18,19)10-12/h2,4,12H,3,5-10H2,1H3.
What are the key properties of 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 296.40 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72849895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).