2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide

C17H25N3O2S — CID 42892546

IUPAC2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)NC(C)C(C)C
InChIInChI=1S/C17H25N3O2S/c1-9(2)10(3)18-14(22)8-23-17-15(12(5)21)11(4)19-16(20-17)13-6-7-13/h9-10,13H,6-8H2,1-5H3,(H,18,22)
InChIKeyGBLUBBJEQFMWGZ-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.12
Rot. Bonds7

About 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide

2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide (PubChem CID 42892546) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
PubChem CID42892546
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
SMILESCC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)NC(C)C(C)C
InChIInChI=1S/C17H25N3O2S/c1-9(2)10(3)18-14(22)8-23-17-15(12(5)21)11(4)19-16(20-17)13-6-7-13/h9-10,13H,6-8H2,1-5H3,(H,18,22)
InChIKeyGBLUBBJEQFMWGZ-UHFFFAOYSA-N
XLogP3.12
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide (CID 42892546) is 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide is CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)NC(C)C(C)C.
What is the InChIKey of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is GBLUBBJEQFMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-9(2)10(3)18-14(22)8-23-17-15(12(5)21)11(4)19-16(20-17)13-6-7-13/h9-10,13H,6-8H2,1-5H3,(H,18,22).
What are the key properties of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide?
2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 335.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42892546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).