2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide

C16H18FN3O2S — CID 136952218

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2S/c1-10(2)18-14(21)7-13-8-15(22)20-16(19-13)23-9-11-3-5-12(17)6-4-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyHYCZXFWSPZCBGO-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide (PubChem CID 136952218) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide
PubChem CID136952218
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C16H18FN3O2S/c1-10(2)18-14(21)7-13-8-15(22)20-16(19-13)23-9-11-3-5-12(17)6-4-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyHYCZXFWSPZCBGO-UHFFFAOYSA-N
XLogP2.27
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.27
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]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide (CID 136952218) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide?
The InChIKey is HYCZXFWSPZCBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-10(2)18-14(21)7-13-8-15(22)20-16(19-13)23-9-11-3-5-12(17)6-4-11/h3-6,8,10H,7,9H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide has a molecular weight of 335.40 g/mol, XLogP of 2.27, 6 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]-6-oxo-1H-pyrimidin-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 136952218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).