2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C15H16FN3O2S — CID 135561887

IUPAC2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C15H16FN3O2S/c1-9-10(2)18-15(19-14(9)21)22-8-13(20)17-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyUNDQOOIGQKYPIR-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.93
Rot. Bonds5

About 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 135561887) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID135561887
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C15H16FN3O2S/c1-9-10(2)18-15(19-14(9)21)22-8-13(20)17-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyUNDQOOIGQKYPIR-UHFFFAOYSA-N
XLogP1.93
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 135561887) is 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is UNDQOOIGQKYPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-9-10(2)18-15(19-14(9)21)22-8-13(20)17-7-11-3-5-12(16)6-4-11/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 321.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 135561887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).