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

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Related Compounds

2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
2-[4-[[(3S)-3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135996418
2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966207
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765736
2-pyridin-3-yl-4-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673538
4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765718
4-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765752
4-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765709
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
2-pyridin-3-yl-4-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136673524
4-(2-chlorophenyl)-2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-1H-pyrimidin-6-one
CID 135966311
2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136891299

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).