2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide

C13H20N4O2S — CID 56783096

IUPAC2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C13H20N4O2S/c1-7(2)11(12(14)19)17-10(18)6-20-13-15-8(3)5-9(4)16-13/h5,7,11H,6H2,1-4H3,(H2,14,19)(H,17,18)
InChIKeyAARUDWVOCCMMQI-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.81
Rot. Bonds6

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (PubChem CID 56783096) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
PubChem CID56783096
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)NC(C(N)=O)C(C)C)n1
InChIInChI=1S/C13H20N4O2S/c1-7(2)11(12(14)19)17-10(18)6-20-13-15-8(3)5-9(4)16-13/h5,7,11H,6H2,1-4H3,(H2,14,19)(H,17,18)
InChIKeyAARUDWVOCCMMQI-UHFFFAOYSA-N
XLogP0.81
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (CID 56783096) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is Cc1cc(C)nc(SCC(=O)NC(C(N)=O)C(C)C)n1.
What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The InChIKey is AARUDWVOCCMMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-7(2)11(12(14)19)17-10(18)6-20-13-15-8(3)5-9(4)16-13/h5,7,11H,6H2,1-4H3,(H2,14,19)(H,17,18).
What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide has a molecular weight of 296.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 56783096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).