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

C14H20N4O4S — CID 135454692

IUPACethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H20N4O4S/c1-2-22-13(21)9-3-5-18(6-4-9)12(20)8-23-14-16-10(15)7-11(19)17-14/h7,9H,2-6,8H2,1H3,(H3,15,16,17,19)
InChIKeyWPMSLDAXRQJDBW-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.25
Rot. Bonds5

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

ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 135454692) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID135454692
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Nameethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H20N4O4S/c1-2-22-13(21)9-3-5-18(6-4-9)12(20)8-23-14-16-10(15)7-11(19)17-14/h7,9H,2-6,8H2,1H3,(H3,15,16,17,19)
InChIKeyWPMSLDAXRQJDBW-UHFFFAOYSA-N
XLogP0.25
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-{[(4,6-Dihydroxypyrimidin-2-yl)sulfanyl]acetyl}piperidine-4-carboxamide
CID 1845941
ethyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135398928
methyl 1-[2-[[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-methylbutanoyl]piperidine-4-carboxylate
CID 166211903
methyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9143584
ethyl 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 9144125
Ethyl 1-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739375
Ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanoyl]piperidine-4-carboxylate
CID 42739433
Ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
Ethyl 1-[2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 56328174
1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 60643028
methyl 1-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135763426
ethyl 1-[2-[(4,5-diamino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 135769151

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 135454692) is ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is WPMSLDAXRQJDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-2-22-13(21)9-3-5-18(6-4-9)12(20)8-23-14-16-10(15)7-11(19)17-14/h7,9H,2-6,8H2,1H3,(H3,15,16,17,19).
What are the key properties of ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135454692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).