2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine

C14H23N3O2S — CID 99948952

IUPAC2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine
SMILESCCc1nccc(CN2CCC[C@H](CS(C)(=O)=O)C2)n1
InChIInChI=1S/C14H23N3O2S/c1-3-14-15-7-6-13(16-14)10-17-8-4-5-12(9-17)11-20(2,18)19/h6-7,12H,3-5,8-11H2,1-2H3/t12-/m0/s1
InChIKeyBJQKIRZDIRTAAM-LBPRGKRZSA-N
MW297.42 g/mol
LogP1.30
Rot. Bonds5

About 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine

2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine (PubChem CID 99948952) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine
PubChem CID99948952
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine
SMILESCCc1nccc(CN2CCC[C@H](CS(C)(=O)=O)C2)n1
InChIInChI=1S/C14H23N3O2S/c1-3-14-15-7-6-13(16-14)10-17-8-4-5-12(9-17)11-20(2,18)19/h6-7,12H,3-5,8-11H2,1-2H3/t12-/m0/s1
InChIKeyBJQKIRZDIRTAAM-LBPRGKRZSA-N
XLogP1.30
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine (CID 99948952) is 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine is CCc1nccc(CN2CCC[C@H](CS(C)(=O)=O)C2)n1.
What is the InChIKey of 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine?
The InChIKey is BJQKIRZDIRTAAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-14-15-7-6-13(16-14)10-17-8-4-5-12(9-17)11-20(2,18)19/h6-7,12H,3-5,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine?
2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine has a molecular weight of 297.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 99948952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).