(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide

C13H19N7OS — CID 99807122

IUPAC(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C13H19N7OS/c1-8-6-9(2)17-13(16-8)18-10(4-5-22-3)11(21)19-12-14-7-15-20-12/h6-7,10H,4-5H2,1-3H3,(H,16,17,18)(H2,14,15,19,20,21)/t10-/m0/s1
InChIKeyYHSASISZFFQXRX-JTQLQIEISA-N
MW321.41 g/mol
LogP1.38
Rot. Bonds7

About (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 99807122) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID99807122
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C13H19N7OS/c1-8-6-9(2)17-13(16-8)18-10(4-5-22-3)11(21)19-12-14-7-15-20-12/h6-7,10H,4-5H2,1-3H3,(H,16,17,18)(H2,14,15,19,20,21)/t10-/m0/s1
InChIKeyYHSASISZFFQXRX-JTQLQIEISA-N
XLogP1.38
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide with MolForge

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Related Compounds

2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 71708207
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 96557867
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 42954275
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 97263701
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylsulfanylbutanamide
CID 97266195
N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 91640187
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
CID 96556968
(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 97264368
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 71705348
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 2977752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide (CID 99807122) is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide is CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is YHSASISZFFQXRX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N7OS/c1-8-6-9(2)17-13(16-8)18-10(4-5-22-3)11(21)19-12-14-7-15-20-12/h6-7,10H,4-5H2,1-3H3,(H,16,17,18)(H2,14,15,19,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide?
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 321.41 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 99807122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).