4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid

C24H18FN3O3 — CID 171348183

IUPAC4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-8-11-20(22(14-18)31-15-16-4-2-1-3-5-16)21-12-13-26-24(28-21)27-19-9-6-17(7-10-19)23(29)30/h1-14H,15H2,(H,29,30)(H,26,27,28)
InChIKeyDJXZRXQLRACUED-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.30
Rot. Bonds7

About 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 171348183) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID171348183
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H18FN3O3/c25-18-8-11-20(22(14-18)31-15-16-4-2-1-3-5-16)21-12-13-26-24(28-21)27-19-9-6-17(7-10-19)23(29)30/h1-14H,15H2,(H,29,30)(H,26,27,28)
InChIKeyDJXZRXQLRACUED-UHFFFAOYSA-N
XLogP5.30
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluoro-2-phenylmethoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
CID 71618282
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 10291841
4-[4-fluoro-2-(pyridin-4-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]-1,3,5-triazin-2-amine
CID 66576135
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
4-[[4-[2-(trifluoromethoxy)anilino]pyrimidin-2-yl]amino]benzoic acid
CID 56587968
N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine
CID 175172224
N-phenyl-4-[2-(pyridin-4-ylmethoxy)phenyl]-1,3,5-triazin-2-amine
CID 141438953
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
(4-methylpiperazin-1-yl)-[4-[[4-[5-(3-phenylmethoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 11376226
N-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)pyrimidin-2-amine
CID 66493776

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid (CID 171348183) is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is DJXZRXQLRACUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-18-8-11-20(22(14-18)31-15-16-4-2-1-3-5-16)21-12-13-26-24(28-21)27-19-9-6-17(7-10-19)23(29)30/h1-14H,15H2,(H,29,30)(H,26,27,28).
What are the key properties of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 171348183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).