2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide

C17H28N4O2S — CID 55842907

IUPAC2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C17H28N4O2S/c1-10(2)9-14(16(23)18-5)21-15(22)8-7-13-11(3)19-17(24-6)20-12(13)4/h10,14H,7-9H2,1-6H3,(H,18,23)(H,21,22)
InChIKeyIVBSCTXGRUHZSA-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.02
Rot. Bonds8

About 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide

2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide (PubChem CID 55842907) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
PubChem CID55842907
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C17H28N4O2S/c1-10(2)9-14(16(23)18-5)21-15(22)8-7-13-11(3)19-17(24-6)20-12(13)4/h10,14H,7-9H2,1-6H3,(H,18,23)(H,21,22)
InChIKeyIVBSCTXGRUHZSA-UHFFFAOYSA-N
XLogP2.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 95253870
(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
CID 9227885
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 39131647
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18198236
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25486074
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 9155923
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396797
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 7669232
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25493197
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 55723416

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide?
The IUPAC name of 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide (CID 55842907) is 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide?
The canonical SMILES for 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide is CNC(=O)C(CC(C)C)NC(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide?
The InChIKey is IVBSCTXGRUHZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-10(2)9-14(16(23)18-5)21-15(22)8-7-13-11(3)19-17(24-6)20-12(13)4/h10,14H,7-9H2,1-6H3,(H,18,23)(H,21,22).
What are the key properties of 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide?
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide has a molecular weight of 352.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 55842907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).