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

C19H23N3O2S — CID 135858414

IUPAC2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)CSc3ccccc3C)C2)cc(=O)[nH]1
InChIInChI=1S/C19H23N3O2S/c1-13-6-3-4-8-17(13)25-12-19(24)22-9-5-7-15(11-22)16-10-18(23)21-14(2)20-16/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,21,23)/t15-/m1/s1
InChIKeyPEHHZTMFDXMWGZ-OAHLLOKOSA-N
MW357.48 g/mol
LogP2.89
Rot. Bonds4

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

2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 135858414) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
PubChem CID135858414
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one
SMILESCc1nc([C@@H]2CCCN(C(=O)CSc3ccccc3C)C2)cc(=O)[nH]1
InChIInChI=1S/C19H23N3O2S/c1-13-6-3-4-8-17(13)25-12-19(24)22-9-5-7-15(11-22)16-10-18(23)21-14(2)20-16/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,21,23)/t15-/m1/s1
InChIKeyPEHHZTMFDXMWGZ-OAHLLOKOSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one with MolForge

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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-[(3R)-1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136706676
4-[(3S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136722535
2-methyl-4-[1-(4-phenylmethoxybutanoyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136665025
2-methyl-4-[(3R)-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136804333
2-methyl-4-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136822825
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
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one (CID 135858414) is 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one is Cc1nc([C@@H]2CCCN(C(=O)CSc3ccccc3C)C2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is PEHHZTMFDXMWGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-6-3-4-8-17(13)25-12-19(24)22-9-5-7-15(11-22)16-10-18(23)21-14(2)20-16/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,21,23)/t15-/m1/s1.
What are the key properties of 2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one?
2-methyl-4-[(3R)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 357.48 g/mol, XLogP of 2.89, 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-(2-methylphenyl)sulfanylacetyl]piperidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135858414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).