3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C20H23FN4O2S — CID 86939565

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c(C)n1
InChIInChI=1S/C20H23FN4O2S/c1-12-15(13(2)23-20(22-12)28-3)7-9-18(26)24-14-6-8-17(16(21)11-14)25-10-4-5-19(25)27/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,24,26)
InChIKeyMGWXZQPBRTXLLY-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.65
Rot. Bonds6

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 86939565) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
PubChem CID86939565
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c(C)n1
InChIInChI=1S/C20H23FN4O2S/c1-12-15(13(2)23-20(22-12)28-3)7-9-18(26)24-14-6-8-17(16(21)11-14)25-10-4-5-19(25)27/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,24,26)
InChIKeyMGWXZQPBRTXLLY-UHFFFAOYSA-N
XLogP3.65
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 17454590
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]propanamide
CID 86939628
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 86939681
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-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 31009962
3-(4-ethylphenyl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 24601082
3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122080094
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 86940012
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 46692783
N-[3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 39131647
4-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122080097

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 86939565) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(N3CCCC3=O)c(F)c2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is MGWXZQPBRTXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-12-15(13(2)23-20(22-12)28-3)7-9-18(26)24-14-6-8-17(16(21)11-14)25-10-4-5-19(25)27/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,24,26).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 402.50 g/mol, XLogP of 3.65, 6 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-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 86939565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).