5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid

C21H24F2N2O3 — CID 121446625

IUPAC5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-12(5-3-8-19(26)27)20-16(22)10-14(11-17(20)23)21-24-13(2)9-18(25-21)28-15-6-4-7-15/h9-12,15H,3-8H2,1-2H3,(H,26,27)
InChIKeyXZLXAUKPNLPCHY-UHFFFAOYSA-N
MW390.43 g/mol
LogP5.02
Rot. Bonds8

About 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid

5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 121446625) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid
PubChem CID121446625
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-12(5-3-8-19(26)27)20-16(22)10-14(11-17(20)23)21-24-13(2)9-18(25-21)28-15-6-4-7-15/h9-12,15H,3-8H2,1-2H3,(H,26,27)
InChIKeyXZLXAUKPNLPCHY-UHFFFAOYSA-N
XLogP5.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid (CID 121446625) is 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(C(C)CCCC(=O)O)c(F)c2)n1.
What is the InChIKey of 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is XZLXAUKPNLPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-12(5-3-8-19(26)27)20-16(22)10-14(11-17(20)23)21-24-13(2)9-18(25-21)28-15-6-4-7-15/h9-12,15H,3-8H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 390.43 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 121446625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).