2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

C14H22N4O2S — CID 138018958

IUPAC2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1
InChIInChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3
InChIKeyVCSVBGKBFNJCEP-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.48
Rot. Bonds3

About 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide

2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (PubChem CID 138018958) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
PubChem CID138018958
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
SMILESCc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1
InChIInChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3
InChIKeyVCSVBGKBFNJCEP-UHFFFAOYSA-N
XLogP0.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 133335978
N-[(1,1-dioxothiolan-2-yl)methyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 127494212
2-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanamine
CID 61225493
3-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 61225491
4-(4-chloropiperidin-1-yl)-6-methylpyrimidine
CID 63388301
[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methanol
CID 61225123
4-methyl-6-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]pyrimidine
CID 133315643
3-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 61225492
cyclohexyl-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755282
2-[[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 146135361
N-cyclopentyl-4-(6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 71795117
6-methyl-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126863975

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide (CID 138018958) is 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is Cc1cc(N2CCN(CC3CCCS3(=O)=O)CC2)ncn1.
What is the InChIKey of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is VCSVBGKBFNJCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-12-9-14(16-11-15-12)18-6-4-17(5-7-18)10-13-3-2-8-21(13,19)20/h9,11,13H,2-8,10H2,1H3.
What are the key properties of 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide?
2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 310.42 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 138018958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).