2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one

C19H23N3O2S — CID 136706676

IUPAC2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc(CC(=O)N2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13-20-17(11-18(23)21-13)15-4-3-9-22(12-15)19(24)10-14-5-7-16(25-2)8-6-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)/t15-/m1/s1
InChIKeyMMALIXBRTIEWFM-OAHLLOKOSA-N
MW357.48 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one

2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136706676) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136706676
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCSc1ccc(CC(=O)N2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cc1
InChIInChI=1S/C19H23N3O2S/c1-13-20-17(11-18(23)21-13)15-4-3-9-22(12-15)19(24)10-14-5-7-16(25-2)8-6-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)/t15-/m1/s1
InChIKeyMMALIXBRTIEWFM-OAHLLOKOSA-N
XLogP2.75
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(3S)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706677
2-methyl-4-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136822825
2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135858414
2-methyl-4-[(3R)-1-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136673377
2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136665025
5,5-dimethyl-3-[2-[(3R)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 136916514
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
4-[(3R)-1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136861424
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136819876
4-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760277
2-methyl-4-[1-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136664782
4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 136706676) is 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one is CSc1ccc(CC(=O)N2CCC[C@@H](c3cc(=O)[nH]c(C)n3)C2)cc1.
What is the InChIKey of 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is MMALIXBRTIEWFM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-20-17(11-18(23)21-13)15-4-3-9-22(12-15)19(24)10-14-5-7-16(25-2)8-6-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3,(H,20,21,23)/t15-/m1/s1.
What are the key properties of 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 357.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136706676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).