5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol

C21H21ClN4O2 — CID 156866271

IUPAC5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol
SMILESOCC1CCN(c2cc(-c3ccc(Cl)cc3O)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-16-3-4-17(19(28)10-16)18-11-20(26-8-5-14(13-27)6-9-26)25-21(24-18)15-2-1-7-23-12-15/h1-4,7,10-12,14,27-28H,5-6,8-9,13H2
InChIKeyGBXCRIRSRNEHOX-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.77
Rot. Bonds4

About 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol

5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol (PubChem CID 156866271) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol
PubChem CID156866271
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol
SMILESOCC1CCN(c2cc(-c3ccc(Cl)cc3O)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C21H21ClN4O2/c22-16-3-4-17(19(28)10-16)18-11-20(26-8-5-14(13-27)6-9-26)25-21(24-18)15-2-1-7-23-12-15/h1-4,7,10-12,14,27-28H,5-6,8-9,13H2
InChIKeyGBXCRIRSRNEHOX-UHFFFAOYSA-N
XLogP3.77
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol?
The IUPAC name of 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol (CID 156866271) is 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol.
What is the SMILES notation for 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol?
The canonical SMILES for 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol is OCC1CCN(c2cc(-c3ccc(Cl)cc3O)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol?
The InChIKey is GBXCRIRSRNEHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-16-3-4-17(19(28)10-16)18-11-20(26-8-5-14(13-27)6-9-26)25-21(24-18)15-2-1-7-23-12-15/h1-4,7,10-12,14,27-28H,5-6,8-9,13H2.
What are the key properties of 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol?
5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol has a molecular weight of 396.88 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridin-3-ylpyrimidin-4-yl]phenol is sourced from PubChem (CID 156866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).