[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C19H23N3O2 — CID 133112076

IUPAC[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C19H23N3O2/c1-14-17(11-20-13-21-14)18(23)22-9-8-19(2,24)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,13,16,24H,8-10,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyVJNDLUXXXMMCNH-APWZRJJASA-N
MW325.41 g/mol
LogP2.24
Rot. Bonds3

About [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 133112076) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID133112076
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCc1ncncc1C(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C19H23N3O2/c1-14-17(11-20-13-21-14)18(23)22-9-8-19(2,24)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,13,16,24H,8-10,12H2,1-2H3/t16-,19+/m1/s1
InChIKeyVJNDLUXXXMMCNH-APWZRJJASA-N
XLogP2.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56905411
1-benzyl-N-methyl-4-(4-methylpyrimidine-5-carbonyl)piperazine-2-carboxamide
CID 110086182
[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124588870
1-[(3R,4R)-4-hydroxy-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidine-2,4-dione
CID 110146830
1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 56750877
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110146823
(2R)-N-methyl-4-(4-methylpyrimidine-5-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 125025072
(4-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124970815
1-[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 164640659
1-[4-(4-methylpyrimidine-5-carbonyl)piperazin-1-yl]ethanone
CID 110850335
1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836281
[(5S,6S)-6-hydroxy-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110156174

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 133112076) is [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=O)N1CC[C@](C)(O)[C@H](Cc2ccccc2)C1.
What is the InChIKey of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is VJNDLUXXXMMCNH-APWZRJJASA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-17(11-20-13-21-14)18(23)22-9-8-19(2,24)16(12-22)10-15-6-4-3-5-7-15/h3-7,11,13,16,24H,8-10,12H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 133112076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).