2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C12H17N3O2S — CID 860107

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C12H17N3O2S/c1-9-3-6-15(7-4-9)11(17)8-18-12-13-5-2-10(16)14-12/h2,5,9H,3-4,6-8H2,1H3,(H,13,14,16)
InChIKeyQTOXNQQJNNDKOI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.12
Rot. Bonds3

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 860107) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID860107
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C12H17N3O2S/c1-9-3-6-15(7-4-9)11(17)8-18-12-13-5-2-10(16)14-12/h2,5,9H,3-4,6-8H2,1H3,(H,13,14,16)
InChIKeyQTOXNQQJNNDKOI-UHFFFAOYSA-N
XLogP1.12
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135421456
1-{[(4,6-Dihydroxypyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 1845941
1-(2,6-Dimethyl-piperidin-1-yl)-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-ethanone
CID 3149634
4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135505010
4-amino-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490319
N-cyclohexyl-N-ethyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2360188
N-cyclohexyl-N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2362539
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135413970
1-{[(4-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 135413620
2-(6-Amino-4-hydroxypyrimidin-2-ylthio)-1-piperidylethan-1-one
CID 135447409
4-amino-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135457190
2-[(4-hydroxypyrimidin-2-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3149633

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 860107) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CC1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QTOXNQQJNNDKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-3-6-15(7-4-9)11(17)8-18-12-13-5-2-10(16)14-12/h2,5,9H,3-4,6-8H2,1H3,(H,13,14,16).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 860107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).