methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

C13H17N3O4S — CID 9143584

IUPACmethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C13H17N3O4S/c1-20-12(19)9-3-6-16(7-4-9)11(18)8-21-13-14-5-2-10(17)15-13/h2,5,9H,3-4,6-8H2,1H3,(H,14,15,17)
InChIKeyLVBHLHRJXQIGHG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.27
Rot. Bonds4

About methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 9143584) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID9143584
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Namemethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C13H17N3O4S/c1-20-12(19)9-3-6-16(7-4-9)11(18)8-21-13-14-5-2-10(17)15-13/h2,5,9H,3-4,6-8H2,1H3,(H,14,15,17)
InChIKeyLVBHLHRJXQIGHG-UHFFFAOYSA-N
XLogP0.27
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135454692
methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
CID 166211903
2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyrimidin-4(3H)-one
CID 860107
Ethyl 1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-4-carboxylate
CID 3592001
Methyl 1-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)piperidine-4-carboxylate
CID 4293959
Methyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-1-ium-4-carboxylate
CID 8741653
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 9144074
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 9144075
2-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 9144078
ethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9144125
1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 9144230
2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 9144253

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 9143584) is methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is LVBHLHRJXQIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-12(19)9-3-6-16(7-4-9)11(18)8-21-13-14-5-2-10(17)15-13/h2,5,9H,3-4,6-8H2,1H3,(H,14,15,17).
What are the key properties of methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9143584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).