2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C22H24N4O2 — CID 135987008

IUPAC2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCCC(CO)C3)cc2)[nH]1
InChIInChI=1S/C22H24N4O2/c27-15-17-3-2-10-26(14-17)13-16-5-7-18(8-6-16)22-24-20(11-21(28)25-22)19-4-1-9-23-12-19/h1,4-9,11-12,17,27H,2-3,10,13-15H2,(H,24,25,28)
InChIKeyFRUPFJINPQVFHO-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 135987008) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID135987008
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCCC(CO)C3)cc2)[nH]1
InChIInChI=1S/C22H24N4O2/c27-15-17-3-2-10-26(14-17)13-16-5-7-18(8-6-16)22-24-20(11-21(28)25-22)19-4-1-9-23-12-19/h1,4-9,11-12,17,27H,2-3,10,13-15H2,(H,24,25,28)
InChIKeyFRUPFJINPQVFHO-UHFFFAOYSA-N
XLogP2.70
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 135987008) is 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccnc2)nc(-c2ccc(CN3CCCC(CO)C3)cc2)[nH]1.
What is the InChIKey of 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is FRUPFJINPQVFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c27-15-17-3-2-10-26(14-17)13-16-5-7-18(8-6-16)22-24-20(11-21(28)25-22)19-4-1-9-23-12-19/h1,4-9,11-12,17,27H,2-3,10,13-15H2,(H,24,25,28).
What are the key properties of 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 376.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135987008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).