2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid

C20H19BrFN3O3S — CID 14347511

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid
SMILESN#Cc1c(SCc2ccc(Br)cc2F)nc(C2CCCCC2)n(CC(=O)O)c1=O
InChIInChI=1S/C20H19BrFN3O3S/c21-14-7-6-13(16(22)8-14)11-29-19-15(9-23)20(28)25(10-17(26)27)18(24-19)12-4-2-1-3-5-12/h6-8,12H,1-5,10-11H2,(H,26,27)
InChIKeyFJDCCLMNSOPZEA-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid

2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 14347511) has the molecular formula C20H19BrFN3O3S and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid
PubChem CID14347511
Molecular FormulaC20H19BrFN3O3S
Molecular Weight480.36 g/mol
Exact Mass479.03
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid
SMILESN#Cc1c(SCc2ccc(Br)cc2F)nc(C2CCCCC2)n(CC(=O)O)c1=O
InChIInChI=1S/C20H19BrFN3O3S/c21-14-7-6-13(16(22)8-14)11-29-19-15(9-23)20(28)25(10-17(26)27)18(24-19)12-4-2-1-3-5-12/h6-8,12H,1-5,10-11H2,(H,26,27)
InChIKeyFJDCCLMNSOPZEA-UHFFFAOYSA-N
XLogP4.44
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid (CID 14347511) is 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid is N#Cc1c(SCc2ccc(Br)cc2F)nc(C2CCCCC2)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is FJDCCLMNSOPZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3S/c21-14-7-6-13(16(22)8-14)11-29-19-15(9-23)20(28)25(10-17(26)27)18(24-19)12-4-2-1-3-5-12/h6-8,12H,1-5,10-11H2,(H,26,27).
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid?
2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 480.36 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyano-2-cyclohexyl-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 14347511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).