4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid

C19H20ClFN2O4 — CID 121446813

IUPAC4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C19H20ClFN2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25)
InChIKeyHEOGYXZJUDVXGC-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.42
Rot. Bonds8

About 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid (PubChem CID 121446813) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
PubChem CID121446813
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Name4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1
InChIInChI=1S/C19H20ClFN2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25)
InChIKeyHEOGYXZJUDVXGC-UHFFFAOYSA-N
XLogP4.42
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid (CID 121446813) is 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)n1.
What is the InChIKey of 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The InChIKey is HEOGYXZJUDVXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-11-8-16(27-13-4-2-5-13)23-19(22-11)12-9-14(20)18(15(21)10-12)26-7-3-6-17(24)25/h8-10,13H,2-7H2,1H3,(H,24,25).
What are the key properties of 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid has a molecular weight of 394.83 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(4-cyclobutyloxy-6-methylpyrimidin-2-yl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121446813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).