5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine

C19H25ClN4O2S — CID 110234393

IUPAC5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CN2CCCC(c3ncc(Cl)cc3S(C)(=O)=O)C2)cn1
InChIInChI=1S/C19H25ClN4O2S/c1-13(2)19-22-8-14(9-23-19)11-24-6-4-5-15(12-24)18-17(27(3,25)26)7-16(20)10-21-18/h7-10,13,15H,4-6,11-12H2,1-3H3
InChIKeyPFDMLIXURWWVKZ-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.43
Rot. Bonds5

About 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine

5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine (PubChem CID 110234393) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
PubChem CID110234393
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(CN2CCCC(c3ncc(Cl)cc3S(C)(=O)=O)C2)cn1
InChIInChI=1S/C19H25ClN4O2S/c1-13(2)19-22-8-14(9-23-19)11-24-6-4-5-15(12-24)18-17(27(3,25)26)7-16(20)10-21-18/h7-10,13,15H,4-6,11-12H2,1-3H3
InChIKeyPFDMLIXURWWVKZ-UHFFFAOYSA-N
XLogP3.43
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-6-[(phenylsulfonyl)methyl]-2-(3-pyridinyl)pyrimidine
CID 1471755
1-(5-Chloropyrimidin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54580747
1-(5-Chloropyridin-2-yl)-1''-(4-(methylsulfonyl)phenyl)-4,4''-bipiperidine
CID 54580904
4-Chloro-6-[(phenylsulfonyl)methyl]-2-(4-pyridinyl)pyrimidine
CID 1475402
4-(3,4-Dichlorophenyl)-5-(phenylsulfonyl)-2-(3-pyridinyl)pyrimidine
CID 1488204
4-(2,4-Dichlorophenyl)-5-(phenylsulfonyl)-2-(3-pyridinyl)pyrimidine
CID 1488235
N-{5-[(4-chlorophenyl)sulfonyl]-4-phenyl-2-pyrimidinyl}-N,N-dimethylamine
CID 1488252
4-Chlorophenyl 2-methyl-4-phenyl-5-pyrimidinyl sulfone
CID 1488253
5-(Benzenesulfonyl)-4-(2-chlorophenyl)-2-methylpyrimidine
CID 1488342
5-chloro-6-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-2-pyridin-2-ylpyrimidin-4-amine
CID 44591369
N-[1-[5-chloro-4-(3,5-dichloro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67508194
3-Chloro-6-[4-(methylsulfonylmethyl)piperidin-1-yl]-2-pyridin-2-ylpyridine
CID 67508277

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine (CID 110234393) is 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine is CC(C)c1ncc(CN2CCCC(c3ncc(Cl)cc3S(C)(=O)=O)C2)cn1.
What is the InChIKey of 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine?
The InChIKey is PFDMLIXURWWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-13(2)19-22-8-14(9-23-19)11-24-6-4-5-15(12-24)18-17(27(3,25)26)7-16(20)10-21-18/h7-10,13,15H,4-6,11-12H2,1-3H3.
What are the key properties of 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine?
5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine has a molecular weight of 408.96 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(5-chloro-3-methylsulfonyl-2-pyridinyl)piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 110234393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).