4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid

C23H16FN3O3 — CID 90320113

IUPAC4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C23H16FN3O3/c24-20-11-15(7-10-18(20)16-12-26-23(25)27-13-16)19-3-1-2-4-21(19)30-17-8-5-14(6-9-17)22(28)29/h1-13H,(H,28,29)(H2,25,26,27)
InChIKeyKFKQWFRKVHEAEO-UHFFFAOYSA-N
MW401.40 g/mol
LogP5.02
Rot. Bonds5

About 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid

4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid (PubChem CID 90320113) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid
PubChem CID90320113
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C23H16FN3O3/c24-20-11-15(7-10-18(20)16-12-26-23(25)27-13-16)19-3-1-2-4-21(19)30-17-8-5-14(6-9-17)22(28)29/h1-13H,(H,28,29)(H2,25,26,27)
InChIKeyKFKQWFRKVHEAEO-UHFFFAOYSA-N
XLogP5.02
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid (CID 90320113) is 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid is Nc1ncc(-c2ccc(-c3ccccc3Oc3ccc(C(=O)O)cc3)cc2F)cn1.
What is the InChIKey of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid?
The InChIKey is KFKQWFRKVHEAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-20-11-15(7-10-18(20)16-12-26-23(25)27-13-16)19-3-1-2-4-21(19)30-17-8-5-14(6-9-17)22(28)29/h1-13H,(H,28,29)(H2,25,26,27).
What are the key properties of 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid?
4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid has a molecular weight of 401.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]benzoic acid is sourced from PubChem (CID 90320113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).