N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

C13H19N3O2S — CID 135617845

IUPACN,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H19N3O2S/c1-3-16(4-2)11(17)8-19-13-14-10-7-5-6-9(10)12(18)15-13/h3-8H2,1-2H3,(H,14,15,18)
InChIKeyJJLQJDRXICAYFA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.22
Rot. Bonds5

About N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135617845) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135617845
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C13H19N3O2S/c1-3-16(4-2)11(17)8-19-13-14-10-7-5-6-9(10)12(18)15-13/h3-8H2,1-2H3,(H,14,15,18)
InChIKeyJJLQJDRXICAYFA-UHFFFAOYSA-N
XLogP1.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135617845) is N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is JJLQJDRXICAYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-16(4-2)11(17)8-19-13-14-10-7-5-6-9(10)12(18)15-13/h3-8H2,1-2H3,(H,14,15,18).
What are the key properties of N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 281.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).