2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol

C22H22ClN3O2 — CID 24795116

IUPAC2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol
SMILESOc1cnc(N2CCC([C@@H](O)c3ccc(-c4cccc(Cl)c4)cc3)CC2)nc1
InChIInChI=1S/C22H22ClN3O2/c23-19-3-1-2-18(12-19)15-4-6-16(7-5-15)21(28)17-8-10-26(11-9-17)22-24-13-20(27)14-25-22/h1-7,12-14,17,21,27-28H,8-11H2/t21-/m0/s1
InChIKeyJUWMKTWAIHIEHV-NRFANRHFSA-N
MW395.89 g/mol
LogP4.45
Rot. Bonds4

About 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol

2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol (PubChem CID 24795116) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol
PubChem CID24795116
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol
SMILESOc1cnc(N2CCC([C@@H](O)c3ccc(-c4cccc(Cl)c4)cc3)CC2)nc1
InChIInChI=1S/C22H22ClN3O2/c23-19-3-1-2-18(12-19)15-4-6-16(7-5-15)21(28)17-8-10-26(11-9-17)22-24-13-20(27)14-25-22/h1-7,12-14,17,21,27-28H,8-11H2/t21-/m0/s1
InChIKeyJUWMKTWAIHIEHV-NRFANRHFSA-N
XLogP4.45
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol?
The IUPAC name of 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol (CID 24795116) is 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol.
What is the SMILES notation for 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol?
The canonical SMILES for 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol is Oc1cnc(N2CCC([C@@H](O)c3ccc(-c4cccc(Cl)c4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol?
The InChIKey is JUWMKTWAIHIEHV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-19-3-1-2-18(12-19)15-4-6-16(7-5-15)21(28)17-8-10-26(11-9-17)22-24-13-20(27)14-25-22/h1-7,12-14,17,21,27-28H,8-11H2/t21-/m0/s1.
What are the key properties of 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol?
2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol has a molecular weight of 395.89 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(R)-[4-(3-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]pyrimidin-5-ol is sourced from PubChem (CID 24795116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).