3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide

C22H24N4OS — CID 46692783

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)n1
InChIInChI=1S/C22H24N4OS/c1-15-20(16(2)25-22(24-15)28-3)8-9-21(27)26-19-6-4-17(5-7-19)14-18-10-12-23-13-11-18/h4-7,10-13H,8-9,14H2,1-3H3,(H,26,27)
InChIKeyCZSRBKGRGQLZHR-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.37
Rot. Bonds7

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide (PubChem CID 46692783) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
PubChem CID46692783
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)n1
InChIInChI=1S/C22H24N4OS/c1-15-20(16(2)25-22(24-15)28-3)8-9-21(27)26-19-6-4-17(5-7-19)14-18-10-12-23-13-11-18/h4-7,10-13H,8-9,14H2,1-3H3,(H,26,27)
InChIKeyCZSRBKGRGQLZHR-UHFFFAOYSA-N
XLogP4.37
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879
N-[4-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]furan-2-carboxamide
CID 30784048
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-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581147
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-pyrazin-2-yloxyphenyl)propanamide
CID 39263709
N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]propanamide
CID 112833075
3-(4-methoxy-3-methylphenyl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 100559042
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30184017
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 17454590

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide (CID 46692783) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(Cc3ccncc3)cc2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
The InChIKey is CZSRBKGRGQLZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-20(16(2)25-22(24-15)28-3)8-9-21(27)26-19-6-4-17(5-7-19)14-18-10-12-23-13-11-18/h4-7,10-13H,8-9,14H2,1-3H3,(H,26,27).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide has a molecular weight of 392.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 46692783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).