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

C12H17N3O2S — CID 9143716

IUPAC2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C12H17N3O2S/c1-9-4-2-3-7-15(9)11(17)8-18-12-13-6-5-10(16)14-12/h5-6,9H,2-4,7-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyNIPGPAWBSGISHH-SECBINFHSA-N
MW267.35 g/mol
LogP1.26
Rot. Bonds3

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

2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 9143716) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID9143716
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1
InChIInChI=1S/C12H17N3O2S/c1-9-4-2-3-7-15(9)11(17)8-18-12-13-6-5-10(16)14-12/h5-6,9H,2-4,7-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyNIPGPAWBSGISHH-SECBINFHSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Cyclohexyl-2-(4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 135403542
2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 135421456
N-Cyclopentyl-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-acetamide
CID 860085
1-(2,6-Dimethyl-piperidin-1-yl)-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-ethanone
CID 3149634
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135505010
2-[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-cyclohexylpropanamide
CID 135485481
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
N-cycloheptyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2364724
N-cyclooctyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 3635556

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 9143716) is 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is C[C@@H]1CCCCN1C(=O)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is NIPGPAWBSGISHH-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-4-2-3-7-15(9)11(17)8-18-12-13-6-5-10(16)14-12/h5-6,9H,2-4,7-8H2,1H3,(H,13,14,16)/t9-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 9143716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).