2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C9H13N3O2S — CID 135415403

IUPAC2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(N)=O)n1
InChIInChI=1S/C9H13N3O2S/c1-2-3-6-4-8(14)12-9(11-6)15-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12,14)
InChIKeyMISINXDMDMFTDO-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.30
Rot. Bonds5

About 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135415403) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135415403
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(N)=O)n1
InChIInChI=1S/C9H13N3O2S/c1-2-3-6-4-8(14)12-9(11-6)15-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12,14)
InChIKeyMISINXDMDMFTDO-UHFFFAOYSA-N
XLogP0.30
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135415403) is 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(N)=O)n1.
What is the InChIKey of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MISINXDMDMFTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-3-6-4-8(14)12-9(11-6)15-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12,14).
What are the key properties of 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 227.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135415403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).