2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide

C16H23N3O2S — CID 42892543

IUPAC2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nc(C2CC2)nc(C)c1C(C)=O
InChIInChI=1S/C16H23N3O2S/c1-5-9(2)17-13(21)8-22-16-14(11(4)20)10(3)18-15(19-16)12-6-7-12/h9,12H,5-8H2,1-4H3,(H,17,21)
InChIKeyDRJHLTUEZFXNFE-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.87
Rot. Bonds7

About 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide

2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide (PubChem CID 42892543) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide
PubChem CID42892543
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nc(C2CC2)nc(C)c1C(C)=O
InChIInChI=1S/C16H23N3O2S/c1-5-9(2)17-13(21)8-22-16-14(11(4)20)10(3)18-15(19-16)12-6-7-12/h9,12H,5-8H2,1-4H3,(H,17,21)
InChIKeyDRJHLTUEZFXNFE-UHFFFAOYSA-N
XLogP2.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.87
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-butan-2-ylacetamide?
The IUPAC name of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide (CID 42892543) is 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide?
The canonical SMILES for 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nc(C2CC2)nc(C)c1C(C)=O.
What is the InChIKey of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide?
The InChIKey is DRJHLTUEZFXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-5-9(2)17-13(21)8-22-16-14(11(4)20)10(3)18-15(19-16)12-6-7-12/h9,12H,5-8H2,1-4H3,(H,17,21).
What are the key properties of 2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide?
2-(5-acetyl-2-cyclopropyl-6-methylpyrimidin-4-yl)sulfanyl-N-butan-2-ylacetamide has a molecular weight of 321.45 g/mol, XLogP of 2.87, 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-butan-2-ylacetamide is sourced from PubChem (CID 42892543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).