4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine

C14H22ClN3O2S — CID 87599312

IUPAC4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine
SMILESCC1CCN(c2nc(S(C)(=O)=O)nc(Cl)c2C(C)C)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-9(2)11-12(15)16-14(21(4,19)20)17-13(11)18-7-5-10(3)6-8-18/h9-10H,5-8H2,1-4H3
InChIKeyKIDNLFGHJYPUFM-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.89
Rot. Bonds3

About 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine

4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine (PubChem CID 87599312) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine
PubChem CID87599312
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine
SMILESCC1CCN(c2nc(S(C)(=O)=O)nc(Cl)c2C(C)C)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-9(2)11-12(15)16-14(21(4,19)20)17-13(11)18-7-5-10(3)6-8-18/h9-10H,5-8H2,1-4H3
InChIKeyKIDNLFGHJYPUFM-UHFFFAOYSA-N
XLogP2.89
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine (CID 87599312) is 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine is CC1CCN(c2nc(S(C)(=O)=O)nc(Cl)c2C(C)C)CC1.
What is the InChIKey of 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine?
The InChIKey is KIDNLFGHJYPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-9(2)11-12(15)16-14(21(4,19)20)17-13(11)18-7-5-10(3)6-8-18/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine?
4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine has a molecular weight of 331.87 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylpiperidin-1-yl)-2-methylsulfonyl-5-propan-2-ylpyrimidine is sourced from PubChem (CID 87599312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).