2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid

C16H17FN2O3S — CID 18768379

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid
SMILESCCCc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3S/c1-2-3-12-8-19(9-14(20)21)16(18-15(12)22)23-10-11-4-6-13(17)7-5-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyOCLAKWNRAOCBGH-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.71
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid (PubChem CID 18768379) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid
PubChem CID18768379
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid
SMILESCCCc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C16H17FN2O3S/c1-2-3-12-8-19(9-14(20)21)16(18-15(12)22)23-10-11-4-6-13(17)7-5-11/h4-8H,2-3,9-10H2,1H3,(H,20,21)
InChIKeyOCLAKWNRAOCBGH-UHFFFAOYSA-N
XLogP2.71
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid (CID 18768379) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid is CCCc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid?
The InChIKey is OCLAKWNRAOCBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-2-3-12-8-19(9-14(20)21)16(18-15(12)22)23-10-11-4-6-13(17)7-5-11/h4-8H,2-3,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-propylpyrimidin-1-yl]acetic acid is sourced from PubChem (CID 18768379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).