ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate

C13H19N3O6S — CID 3245515

IUPACethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H19N3O6S/c1-3-22-12(18)9-4-6-16(7-5-9)23(20,21)10-8(2)14-13(19)15-11(10)17/h9H,3-7H2,1-2H3,(H2,14,15,17,19)
InChIKeyPESHZQLBAJSSOK-UHFFFAOYSA-N
MW345.38 g/mol
LogP-0.66
Rot. Bonds4

About ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 3245515) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID3245515
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Nameethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C13H19N3O6S/c1-3-22-12(18)9-4-6-16(7-5-9)23(20,21)10-8(2)14-13(19)15-11(10)17/h9H,3-7H2,1-2H3,(H2,14,15,17,19)
InChIKeyPESHZQLBAJSSOK-UHFFFAOYSA-N
XLogP-0.66
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate (CID 3245515) is ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is PESHZQLBAJSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-3-22-12(18)9-4-6-16(7-5-9)23(20,21)10-8(2)14-13(19)15-11(10)17/h9H,3-7H2,1-2H3,(H2,14,15,17,19).
What are the key properties of ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 345.38 g/mol, XLogP of -0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3245515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).