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

C16H26N4O2S — CID 9227885

IUPAC(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C16H26N4O2S/c1-6-9-17-15(22)12(4)18-14(21)8-7-13-10(2)19-16(23-5)20-11(13)3/h12H,6-9H2,1-5H3,(H,17,22)(H,18,21)/t12-/m0/s1
InChIKeyGKLXCELCZGNWRR-LBPRGKRZSA-N
MW338.48 g/mol
LogP1.78
Rot. Bonds8

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

(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide (PubChem CID 9227885) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
PubChem CID9227885
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C16H26N4O2S/c1-6-9-17-15(22)12(4)18-14(21)8-7-13-10(2)19-16(23-5)20-11(13)3/h12H,6-9H2,1-5H3,(H,17,22)(H,18,21)/t12-/m0/s1
InChIKeyGKLXCELCZGNWRR-LBPRGKRZSA-N
XLogP1.78
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 95253870
2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
CID 55842907
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534629
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 7669232
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-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 55723416
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8667988
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 18119234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide (CID 9227885) is (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide?
The InChIKey is GKLXCELCZGNWRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-6-9-17-15(22)12(4)18-14(21)8-7-13-10(2)19-16(23-5)20-11(13)3/h12H,6-9H2,1-5H3,(H,17,22)(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide?
(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide has a molecular weight of 338.48 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide is sourced from PubChem (CID 9227885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).