N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C13H19N3O5S — CID 70785912

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O5S/c1-3-16(10-4-5-22(20,21)8-10)11(17)6-9-7-14-13(19)15(2)12(9)18/h7,10H,3-6,8H2,1-2H3,(H,14,19)
InChIKeyXXBKOIMLIMFWEK-UHFFFAOYSA-N
MW329.38 g/mol
LogP-1.35
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 70785912) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID70785912
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H19N3O5S/c1-3-16(10-4-5-22(20,21)8-10)11(17)6-9-7-14-13(19)15(2)12(9)18/h7,10H,3-6,8H2,1-2H3,(H,14,19)
InChIKeyXXBKOIMLIMFWEK-UHFFFAOYSA-N
XLogP-1.35
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 70785912) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is CCN(C(=O)Cc1c[nH]c(=O)n(C)c1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is XXBKOIMLIMFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5S/c1-3-16(10-4-5-22(20,21)8-10)11(17)6-9-7-14-13(19)15(2)12(9)18/h7,10H,3-6,8H2,1-2H3,(H,14,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 329.38 g/mol, XLogP of -1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 70785912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).