(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol

C18H22ClN3O2 — CID 165425011

IUPAC(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
SMILESCc1ncc(Cl)c(N2CC[C@@H](O)[C@@](CO)(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H22ClN3O2/c1-13-20-10-15(19)17(21-13)22-8-7-16(24)18(11-22,12-23)9-14-5-3-2-4-6-14/h2-6,10,16,23-24H,7-9,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyMOAXLEPHJRYUQG-AEFFLSMTSA-N
MW347.85 g/mol
LogP2.23
Rot. Bonds4

About (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol

(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 165425011) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
PubChem CID165425011
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
SMILESCc1ncc(Cl)c(N2CC[C@@H](O)[C@@](CO)(Cc3ccccc3)C2)n1
InChIInChI=1S/C18H22ClN3O2/c1-13-20-10-15(19)17(21-13)22-8-7-16(24)18(11-22,12-23)9-14-5-3-2-4-6-14/h2-6,10,16,23-24H,7-9,11-12H2,1H3/t16-,18+/m1/s1
InChIKeyMOAXLEPHJRYUQG-AEFFLSMTSA-N
XLogP2.23
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol with MolForge

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Related Compounds

(3R,4S)-3-benzyl-4-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 164698806
4-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 134712455
(3S,4S)-1-(1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 155507808
(3S,4S)-3-(hydroxymethyl)-1-(4-methylphthalazin-1-yl)-3-propylpiperidin-4-ol
CID 155507875
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 134700571
(3S,4S)-1-(5-chloro-2-pyridinyl)-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155492860
(3R,4S)-3-benzyl-1-[2-(2-ethylphenoxy)ethyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134695436
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 155492396
(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-3-(hydroxymethyl)-3-propylpiperidin-4-ol
CID 155495165
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
(3R,4S)-3-benzyl-1-[(3-cyclohexylimidazol-4-yl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702520
(3S,4S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidin-4-ol
CID 155495861

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol (CID 165425011) is (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol is Cc1ncc(Cl)c(N2CC[C@@H](O)[C@@](CO)(Cc3ccccc3)C2)n1.
What is the InChIKey of (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is MOAXLEPHJRYUQG-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-20-10-15(19)17(21-13)22-8-7-16(24)18(11-22,12-23)9-14-5-3-2-4-6-14/h2-6,10,16,23-24H,7-9,11-12H2,1H3/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
(3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 347.85 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-benzyl-1-(5-chloro-2-methylpyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 165425011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).