4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid

C20H21FN4O3S — CID 23395747

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
SMILESCn1cc(Cc2cn(CCCC(=O)O)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C20H21FN4O3S/c1-24-11-15(10-22-24)9-16-12-25(8-2-3-18(26)27)20(23-19(16)28)29-13-14-4-6-17(21)7-5-14/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,27)
InChIKeyVPAKSJPRCRSSCE-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.86
Rot. Bonds9

About 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid

4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid (PubChem CID 23395747) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
PubChem CID23395747
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
SMILESCn1cc(Cc2cn(CCCC(=O)O)c(SCc3ccc(F)cc3)nc2=O)cn1
InChIInChI=1S/C20H21FN4O3S/c1-24-11-15(10-22-24)9-16-12-25(8-2-3-18(26)27)20(23-19(16)28)29-13-14-4-6-17(21)7-5-14/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,27)
InChIKeyVPAKSJPRCRSSCE-UHFFFAOYSA-N
XLogP2.86
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid (CID 23395747) is 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid is Cn1cc(Cc2cn(CCCC(=O)O)c(SCc3ccc(F)cc3)nc2=O)cn1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid?
The InChIKey is VPAKSJPRCRSSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-24-11-15(10-22-24)9-16-12-25(8-2-3-18(26)27)20(23-19(16)28)29-13-14-4-6-17(21)7-5-14/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,26,27).
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid?
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid has a molecular weight of 416.48 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid is sourced from PubChem (CID 23395747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).