(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

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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).