3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide

C23H30N6OS — CID 97095375

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
SMILESCC[C@H](NC(=O)CCc1c(C)nc(SC)nc1C)[C@@H](c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C23H30N6OS/c1-6-20(22(29-14-24-13-25-29)18-9-7-15(2)8-10-18)28-21(30)12-11-19-16(3)26-23(31-5)27-17(19)4/h7-10,13-14,20,22H,6,11-12H2,1-5H3,(H,28,30)/t20-,22+/m0/s1
InChIKeyXCXLOXGFNSGXGW-RBBKRZOGSA-N
MW438.60 g/mol
LogP3.83
Rot. Bonds9

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide (PubChem CID 97095375) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
PubChem CID97095375
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide
SMILESCC[C@H](NC(=O)CCc1c(C)nc(SC)nc1C)[C@@H](c1ccc(C)cc1)n1cncn1
InChIInChI=1S/C23H30N6OS/c1-6-20(22(29-14-24-13-25-29)18-9-7-15(2)8-10-18)28-21(30)12-11-19-16(3)26-23(31-5)27-17(19)4/h7-10,13-14,20,22H,6,11-12H2,1-5H3,(H,28,30)/t20-,22+/m0/s1
InChIKeyXCXLOXGFNSGXGW-RBBKRZOGSA-N
XLogP3.83
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide with MolForge

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R)-1-(4-methylphenyl)propyl]propanamide
CID 9155923
2-(2-ethyl-1,3-thiazol-4-yl)-N-[(1S,2R)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
CID 97059729
N-[(1S)-1-(4-chlorophenyl)propyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25493197
(2S,4S)-2-methyl-N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 120640248
1-[[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122007924
N-[1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 71909332
N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 25486074
N-[(1S)-1-cyanoethyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 95253870
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 47035523
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396797
(2S)-2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-propylpropanamide
CID 9227885

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide (CID 97095375) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide is CC[C@H](NC(=O)CCc1c(C)nc(SC)nc1C)[C@@H](c1ccc(C)cc1)n1cncn1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
The InChIKey is XCXLOXGFNSGXGW-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-6-20(22(29-14-24-13-25-29)18-9-7-15(2)8-10-18)28-21(30)12-11-19-16(3)26-23(31-5)27-17(19)4/h7-10,13-14,20,22H,6,11-12H2,1-5H3,(H,28,30)/t20-,22+/m0/s1.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide has a molecular weight of 438.60 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(1R,2S)-1-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]propanamide is sourced from PubChem (CID 97095375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).