5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

C14H21N3O3 — CID 70765694

IUPAC5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CC[C@](C)(O)[C@H](C)C2)c(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-9-8-17(5-4-14(9,3)20)12(18)6-11-7-15-10(2)16-13(11)19/h7,9,20H,4-6,8H2,1-3H3,(H,15,16,19)/t9-,14+/m1/s1
InChIKeyDUNKSRVOIJBEKT-OTYXRUKQSA-N
MW279.34 g/mol
LogP0.24
Rot. Bonds2

About 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one

5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 70765694) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID70765694
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CC(=O)N2CC[C@](C)(O)[C@H](C)C2)c(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-9-8-17(5-4-14(9,3)20)12(18)6-11-7-15-10(2)16-13(11)19/h7,9,20H,4-6,8H2,1-3H3,(H,15,16,19)/t9-,14+/m1/s1
InChIKeyDUNKSRVOIJBEKT-OTYXRUKQSA-N
XLogP0.24
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 164625667
5-{2-[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 70730097
5-(2-oxo-2-piperidin-1-ylethyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 90925807
2-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-6-one
CID 143940576
5-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-2-isopropylpyrimidin-4(3H)-one
CID 56746799
2-methyl-5-{2-oxo-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]ethyl}-4(3H)-pyrimidinone
CID 56906487
2-methyl-5-(2-oxo-2-{4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-4(3H)-pyrimidinone
CID 70769103
5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 72883756
5-{2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 72898008
5-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone
CID 72915962
5-[2-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 96382251
5-[2-[4-[(1S)-1-hydroxy-3-methylbutyl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 96382252

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one (CID 70765694) is 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(CC(=O)N2CC[C@](C)(O)[C@H](C)C2)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is DUNKSRVOIJBEKT-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-8-17(5-4-14(9,3)20)12(18)6-11-7-15-10(2)16-13(11)19/h7,9,20H,4-6,8H2,1-3H3,(H,15,16,19)/t9-,14+/m1/s1.
What are the key properties of 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one?
5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 279.34 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 70765694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).