2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

C21H25N5O2 — CID 135987087

IUPAC2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCn2cccn2)nc(-c2ccc(CN3CCC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C21H25N5O2/c27-19-3-1-10-25(15-19)14-16-4-6-17(7-5-16)21-23-18(13-20(28)24-21)8-12-26-11-2-9-22-26/h2,4-7,9,11,13,19,27H,1,3,8,10,12,14-15H2,(H,23,24,28)/t19-/m1/s1
InChIKeyPSVMGSDNUGEVIC-LJQANCHMSA-N
MW379.46 g/mol
LogP1.83
Rot. Bonds6

About 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135987087) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135987087
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCn2cccn2)nc(-c2ccc(CN3CCC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C21H25N5O2/c27-19-3-1-10-25(15-19)14-16-4-6-17(7-5-16)21-23-18(13-20(28)24-21)8-12-26-11-2-9-22-26/h2,4-7,9,11,13,19,27H,1,3,8,10,12,14-15H2,(H,23,24,28)/t19-/m1/s1
InChIKeyPSVMGSDNUGEVIC-LJQANCHMSA-N
XLogP1.83
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709830
2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-pyridin-3-ylpyrimidin-4(3H)-one
CID 135966306
2-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}phenyl)-6-pyridin-4-ylpyrimidin-4(3H)-one
CID 135996368
2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136073589
2-(4-{[(3S)-3-hydroxy-1-pyrrolidinyl]methyl}phenyl)-6-(3-pyridinyl)-4(3H)-pyrimidinone bis(trifluoroacetate) (salt)
CID 136093027
Sdccgsbi-0114462.P001
CID 136037691
2-{4-[(4-amino-1-piperidinyl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-4(3H)-pyrimidinone bis(trifluoroacetate)
CID 135966300
2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one
CID 135966367
5-fluoro-4-methyl-2-[4-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 136068295
4-[1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026541
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026697
4-[1-[1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026698

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (CID 135987087) is 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is O=c1cc(CCn2cccn2)nc(-c2ccc(CN3CCC[C@@H](O)C3)cc2)[nH]1.
What is the InChIKey of 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is PSVMGSDNUGEVIC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N5O2/c27-19-3-1-10-25(15-19)14-16-4-6-17(7-5-16)21-23-18(13-20(28)24-21)8-12-26-11-2-9-22-26/h2,4-7,9,11,13,19,27H,1,3,8,10,12,14-15H2,(H,23,24,28)/t19-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 379.46 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135987087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).