3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide

C16H18FN3OS — CID 7667841

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C16H18FN3OS/c1-10-14(11(2)19-16(18-10)22-3)8-9-15(21)20-13-6-4-12(17)5-7-13/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyPTPPZJATNCCJCT-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.53
Rot. Bonds5

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide (PubChem CID 7667841) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide
PubChem CID7667841
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(F)cc2)c(C)n1
InChIInChI=1S/C16H18FN3OS/c1-10-14(11(2)19-16(18-10)22-3)8-9-15(21)20-13-6-4-12(17)5-7-13/h4-7H,8-9H2,1-3H3,(H,20,21)
InChIKeyPTPPZJATNCCJCT-UHFFFAOYSA-N
XLogP3.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide (CID 7667841) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(F)cc2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide?
The InChIKey is PTPPZJATNCCJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-10-14(11(2)19-16(18-10)22-3)8-9-15(21)20-13-6-4-12(17)5-7-13/h4-7H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide has a molecular weight of 319.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7667841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).