2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C16H25N3O2S — CID 135464804

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C16H25N3O2S/c1-4-6-13-9-14(20)18-16(17-13)22-10-15(21)19-11(2)7-5-8-12(19)3/h9,11-12H,4-8,10H2,1-3H3,(H,17,18,20)
InChIKeyGVNVVFFPEYLLHO-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.60
Rot. Bonds5

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

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135464804) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135464804
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C16H25N3O2S/c1-4-6-13-9-14(20)18-16(17-13)22-10-15(21)19-11(2)7-5-8-12(19)3/h9,11-12H,4-8,10H2,1-3H3,(H,17,18,20)
InChIKeyGVNVVFFPEYLLHO-UHFFFAOYSA-N
XLogP2.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.60
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
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135473714
N-cyclooctyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135488684
4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135505010
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135519868
2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 5156913
N-cyclohexyl-2-[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135400676
4-amino-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135490319
5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135455108
N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135470074
N-cyclopentyl-2-[(4-isopropyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]acetamide
CID 135491354

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135464804) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2C(C)CCCC2C)n1.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is GVNVVFFPEYLLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-6-13-9-14(20)18-16(17-13)22-10-15(21)19-11(2)7-5-8-12(19)3/h9,11-12H,4-8,10H2,1-3H3,(H,17,18,20).
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 323.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135464804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).