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

C13H20N4O2S — CID 95615867

IUPAC(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)N[C@H](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)/t11-/m0/s1
InChIKeyAARUDWVOCCMMQI-NSHDSACASA-N
MW296.40 g/mol
LogP0.81
Rot. Bonds6

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

(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (PubChem CID 95615867) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
PubChem CID95615867
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide
SMILESCc1cc(C)nc(SCC(=O)N[C@H](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)/t11-/m0/s1
InChIKeyAARUDWVOCCMMQI-NSHDSACASA-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

Analyze (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842
(2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-phenylacetic acid
CID 94218923
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 16560439
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 42990207
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(methylamino)propyl]acetamide
CID 120833140
N-(2-amino-1-cyclohexylethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 119591556
N-(2-amino-1-cyclohexylethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide;hydrochloride
CID 119591555
N-[(1S)-1-(3-acetamidophenyl)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 37466921
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-(methylamino)propanamide
CID 62306355
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[1-(4-chlorophenyl)propyl]acetamide
CID 55541824
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl chloride
CID 151547713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide (CID 95615867) is (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is Cc1cc(C)nc(SCC(=O)N[C@H](C(N)=O)C(C)C)n1.
What is the InChIKey of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
The InChIKey is AARUDWVOCCMMQI-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide?
(2S)-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 (2S)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 95615867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).