4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

C24H26N4O2 — CID 135857467

IUPAC4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESC=CCc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c1O
InChIInChI=1S/C24H26N4O2/c1-2-6-18-7-5-8-19(23(18)30)16-28-13-10-17(11-14-28)21-15-22(29)27-24(26-21)20-9-3-4-12-25-20/h2-5,7-9,12,15,17,30H,1,6,10-11,13-14,16H2,(H,26,27,29)
InChIKeyGFZBELIHTVKUIW-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.65
Rot. Bonds6

About 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one

4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 135857467) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
PubChem CID135857467
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
SMILESC=CCc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c1O
InChIInChI=1S/C24H26N4O2/c1-2-6-18-7-5-8-19(23(18)30)16-28-13-10-17(11-14-28)21-15-22(29)27-24(26-21)20-9-3-4-12-25-20/h2-5,7-9,12,15,17,30H,1,6,10-11,13-14,16H2,(H,26,27,29)
InChIKeyGFZBELIHTVKUIW-UHFFFAOYSA-N
XLogP3.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one (CID 135857467) is 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is C=CCc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c1O.
What is the InChIKey of 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
The InChIKey is GFZBELIHTVKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-2-6-18-7-5-8-19(23(18)30)16-28-13-10-17(11-14-28)21-15-22(29)27-24(26-21)20-9-3-4-12-25-20/h2-5,7-9,12,15,17,30H,1,6,10-11,13-14,16H2,(H,26,27,29).
What are the key properties of 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one?
4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 402.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-hydroxy-3-prop-2-enylphenyl)methyl]piperidin-4-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135857467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).