[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone

C22H22N4O2 — CID 89491783

IUPAC[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccn2)CC1
InChIInChI=1S/C22H22N4O2/c27-21(19-7-2-1-6-18(19)20-8-12-23-16-25-20)26-13-9-22(28,10-14-26)15-17-5-3-4-11-24-17/h1-8,11-12,16,28H,9-10,13-15H2
InChIKeyBRKNQBGATQGRTM-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.75
Rot. Bonds4

About [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone

[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone (PubChem CID 89491783) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone
PubChem CID89491783
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccn2)CC1
InChIInChI=1S/C22H22N4O2/c27-21(19-7-2-1-6-18(19)20-8-12-23-16-25-20)26-13-9-22(28,10-14-26)15-17-5-3-4-11-24-17/h1-8,11-12,16,28H,9-10,13-15H2
InChIKeyBRKNQBGATQGRTM-UHFFFAOYSA-N
XLogP2.75
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone?
The IUPAC name of [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone (CID 89491783) is [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone.
What is the SMILES notation for [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone?
The canonical SMILES for [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone is O=C(c1ccccc1-c1ccncn1)N1CCC(O)(Cc2ccccn2)CC1.
What is the InChIKey of [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone?
The InChIKey is BRKNQBGATQGRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21(19-7-2-1-6-18(19)20-8-12-23-16-25-20)26-13-9-22(28,10-14-26)15-17-5-3-4-11-24-17/h1-8,11-12,16,28H,9-10,13-15H2.
What are the key properties of [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone?
[4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone has a molecular weight of 374.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(pyridin-2-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-ylphenyl)methanone is sourced from PubChem (CID 89491783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).