3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one

C18H23N3O2 — CID 139347168

IUPAC3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one
SMILESCC1(C)CNCCC1(O)Cn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H23N3O2/c1-17(2)11-19-9-8-18(17,23)12-21-13-20-15(10-16(21)22)14-6-4-3-5-7-14/h3-7,10,13,19,23H,8-9,11-12H2,1-2H3
InChIKeyVTJLYEQOTPQQSG-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.66
Rot. Bonds3

About 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one

3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one (PubChem CID 139347168) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one
PubChem CID139347168
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one
SMILESCC1(C)CNCCC1(O)Cn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C18H23N3O2/c1-17(2)11-19-9-8-18(17,23)12-21-13-20-15(10-16(21)22)14-6-4-3-5-7-14/h3-7,10,13,19,23H,8-9,11-12H2,1-2H3
InChIKeyVTJLYEQOTPQQSG-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylic acid
CID 139369941
1-[(10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl]-4-phenylpyridin-2-one;hydrochloride
CID 156903452
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134218547
3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134209726
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
3-[[4-(cyclopropylmethyl)-10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 155754479
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
3-[[7-(5-azaspiro[2.5]octane-5-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627496
3-[(10-hydroxy-7-methyl-7-azaspiro[4.5]decan-10-yl)methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 139375447
tert-butyl 4-hydroxy-2,2-dimethyl-4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 139347127
3-[[(10S)-10-hydroxy-7-(2-thiophen-2-ylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146670925
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one (CID 139347168) is 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one is CC1(C)CNCCC1(O)Cn1cnc(-c2ccccc2)cc1=O.
What is the InChIKey of 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one?
The InChIKey is VTJLYEQOTPQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2)11-19-9-8-18(17,23)12-21-13-20-15(10-16(21)22)14-6-4-3-5-7-14/h3-7,10,13,19,23H,8-9,11-12H2,1-2H3.
What are the key properties of 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one?
3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one has a molecular weight of 313.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,3-dimethylpiperidin-4-yl)methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 139347168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).