3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid

C23H19FN4O3 — CID 18353300

IUPAC3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(Cc3ncc[nH]3)cc2)n1
InChIInChI=1S/C23H19FN4O3/c24-17-5-3-16(4-6-17)19(14-22(29)30)20-9-10-27-23(28-20)31-18-7-1-15(2-8-18)13-21-25-11-12-26-21/h1-12,19H,13-14H2,(H,25,26)(H,29,30)
InChIKeyUWOJKIWTGVLOFX-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.33
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid

3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid (PubChem CID 18353300) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid
PubChem CID18353300
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(Cc3ncc[nH]3)cc2)n1
InChIInChI=1S/C23H19FN4O3/c24-17-5-3-16(4-6-17)19(14-22(29)30)20-9-10-27-23(28-20)31-18-7-1-15(2-8-18)13-21-25-11-12-26-21/h1-12,19H,13-14H2,(H,25,26)(H,29,30)
InChIKeyUWOJKIWTGVLOFX-UHFFFAOYSA-N
XLogP4.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid (CID 18353300) is 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid is O=C(O)CC(c1ccc(F)cc1)c1ccnc(Oc2ccc(Cc3ncc[nH]3)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid?
The InChIKey is UWOJKIWTGVLOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-17-5-3-16(4-6-17)19(14-22(29)30)20-9-10-27-23(28-20)31-18-7-1-15(2-8-18)13-21-25-11-12-26-21/h1-12,19H,13-14H2,(H,25,26)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid?
3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid has a molecular weight of 418.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[2-[4-(1H-imidazol-2-ylmethyl)phenoxy]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 18353300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).