4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine

C17H21N3O2S — CID 124984221

IUPAC4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(CN2CCC[C@@H](c3ccncn3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-23(21,22)16-6-4-14(5-7-16)11-20-10-2-3-15(12-20)17-8-9-18-13-19-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m1/s1
InChIKeyNJFZMOFBEAUPGW-OAHLLOKOSA-N
MW331.44 g/mol
LogP2.26
Rot. Bonds4

About 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine

4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine (PubChem CID 124984221) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
PubChem CID124984221
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine
SMILESCS(=O)(=O)c1ccc(CN2CCC[C@@H](c3ccncn3)C2)cc1
InChIInChI=1S/C17H21N3O2S/c1-23(21,22)16-6-4-14(5-7-16)11-20-10-2-3-15(12-20)17-8-9-18-13-19-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m1/s1
InChIKeyNJFZMOFBEAUPGW-OAHLLOKOSA-N
XLogP2.26
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
CID 124977007
3-(1-methylimidazol-2-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 70754233
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
4-[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-3-yl]pyrimidine
CID 131891459
4-[(3R)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]pyrimidine
CID 98323673
2-pyridin-2-yl-5-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]pyrimidine
CID 99930503
4-[1-[[4-(2-imidazol-1-ylethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine
CID 77079143
4-[(3S)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]pyrimidine
CID 124961155
5-[[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]-1,3-thiazole
CID 124980487
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]pyrimidine
CID 110096175
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine?
The IUPAC name of 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine (CID 124984221) is 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine.
What is the SMILES notation for 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine?
The canonical SMILES for 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine is CS(=O)(=O)c1ccc(CN2CCC[C@@H](c3ccncn3)C2)cc1.
What is the InChIKey of 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine?
The InChIKey is NJFZMOFBEAUPGW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-23(21,22)16-6-4-14(5-7-16)11-20-10-2-3-15(12-20)17-8-9-18-13-19-17/h4-9,13,15H,2-3,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine?
4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine has a molecular weight of 331.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrimidine is sourced from PubChem (CID 124984221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).