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

C24H18FN3O3 — CID 90319637

IUPAC4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H18FN3O3/c25-21-11-17(9-10-19(21)18-12-27-24(26)28-13-18)20-3-1-2-4-22(20)31-14-15-5-7-16(8-6-15)23(29)30/h1-13H,14H2,(H,29,30)(H2,26,27,28)
InChIKeyNPCMLELIFAWDIP-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.81
Rot. Bonds6

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

4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid (PubChem CID 90319637) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
PubChem CID90319637
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1ncc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H18FN3O3/c25-21-11-17(9-10-19(21)18-12-27-24(26)28-13-18)20-3-1-2-4-22(20)31-14-15-5-7-16(8-6-15)23(29)30/h1-13H,14H2,(H,29,30)(H2,26,27,28)
InChIKeyNPCMLELIFAWDIP-UHFFFAOYSA-N
XLogP4.81
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.81
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]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid (CID 90319637) is 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid is Nc1ncc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1.
What is the InChIKey of 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
The InChIKey is NPCMLELIFAWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-21-11-17(9-10-19(21)18-12-27-24(26)28-13-18)20-3-1-2-4-22(20)31-14-15-5-7-16(8-6-15)23(29)30/h1-13H,14H2,(H,29,30)(H2,26,27,28).
What are the key properties of 4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
4-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 4.81, 6 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]methyl]benzoic acid is sourced from PubChem (CID 90319637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).