2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide

C18H22FN3O2S — CID 136616268

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC(C)C
InChIInChI=1S/C18H22FN3O2S/c1-11(2)9-20-16(23)8-15-12(3)21-18(22-17(15)24)25-10-13-4-6-14(19)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyYNUOZMLDRKPSJF-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.82
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide (PubChem CID 136616268) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
PubChem CID136616268
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC(C)C
InChIInChI=1S/C18H22FN3O2S/c1-11(2)9-20-16(23)8-15-12(3)21-18(22-17(15)24)25-10-13-4-6-14(19)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,21,22,24)
InChIKeyYNUOZMLDRKPSJF-UHFFFAOYSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide (CID 136616268) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide is Cc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC(C)C.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is YNUOZMLDRKPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-11(2)9-20-16(23)8-15-12(3)21-18(22-17(15)24)25-10-13-4-6-14(19)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,21,22,24).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 136616268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).