3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

C15H21ClN4O2S — CID 133431793

IUPAC3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3cc(Cl)nc(C4CC4)n3)CC2)C1
InChIInChI=1S/C15H21ClN4O2S/c16-13-9-14(18-15(17-13)11-1-2-11)20-6-4-19(5-7-20)12-3-8-23(21,22)10-12/h9,11-12H,1-8,10H2
InChIKeyNXQGYKCAYOPTIV-UHFFFAOYSA-N
MW356.88 g/mol
LogP1.32
Rot. Bonds3

About 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 133431793) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID133431793
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3cc(Cl)nc(C4CC4)n3)CC2)C1
InChIInChI=1S/C15H21ClN4O2S/c16-13-9-14(18-15(17-13)11-1-2-11)20-6-4-19(5-7-20)12-3-8-23(21,22)10-12/h9,11-12H,1-8,10H2
InChIKeyNXQGYKCAYOPTIV-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide (CID 133431793) is 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3cc(Cl)nc(C4CC4)n3)CC2)C1.
What is the InChIKey of 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is NXQGYKCAYOPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c16-13-9-14(18-15(17-13)11-1-2-11)20-6-4-19(5-7-20)12-3-8-23(21,22)10-12/h9,11-12H,1-8,10H2.
What are the key properties of 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 356.88 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 133431793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).