N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C13H18N4OS — CID 95253870

IUPACN-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@@H](C)C#N)c(C)n1
InChIInChI=1S/C13H18N4OS/c1-8(7-14)15-12(18)6-5-11-9(2)16-13(19-4)17-10(11)3/h8H,5-6H2,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyFSRXYQUAELWPGP-QMMMGPOBSA-N
MW278.38 g/mol
LogP1.78
Rot. Bonds5

About N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 95253870) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID95253870
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)N[C@@H](C)C#N)c(C)n1
InChIInChI=1S/C13H18N4OS/c1-8(7-14)15-12(18)6-5-11-9(2)16-13(19-4)17-10(11)3/h8H,5-6H2,1-4H3,(H,15,18)/t8-/m0/s1
InChIKeyFSRXYQUAELWPGP-QMMMGPOBSA-N
XLogP1.78
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N,4-dimethylpentanamide
CID 55842907
(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
CID 9227885
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 18198236
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
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 9155923
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25493197
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396797

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 95253870) is N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)N[C@@H](C)C#N)c(C)n1.
What is the InChIKey of N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is FSRXYQUAELWPGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8(7-14)15-12(18)6-5-11-9(2)16-13(19-4)17-10(11)3/h8H,5-6H2,1-4H3,(H,15,18)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 278.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 95253870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).