2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid

C21H20FN3O4 — CID 11696919

IUPAC2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1ccc(CCNc2cc(-c3ccc(F)c(C(=O)O)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20FN3O4/c1-28-15-6-3-13(4-7-15)9-10-23-19-12-18(24-21(25-19)29-2)14-5-8-17(22)16(11-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWSWQENUVDLYIKF-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.65
Rot. Bonds8

About 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid

2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 11696919) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID11696919
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCOc1ccc(CCNc2cc(-c3ccc(F)c(C(=O)O)c3)nc(OC)n2)cc1
InChIInChI=1S/C21H20FN3O4/c1-28-15-6-3-13(4-7-15)9-10-23-19-12-18(24-21(25-19)29-2)14-5-8-17(22)16(11-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyWSWQENUVDLYIKF-UHFFFAOYSA-N
XLogP3.65
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-[2,4-Bis(Azanyl)-6-Ethyl-Pyrimidin-5-Yl]prop-2-Ynyl]-4-Methoxy-Phenyl]benzoic Acid
CID 121493974
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724859
Bisanilinopyrimidine, 6e
CID 70702136
4-[3-[(1R)-3-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-1-methyl-prop-2-ynyl]-4-methoxy-phenyl]benzoic acid
CID 124081249
4-[[6-methyl-2-(6-oxo-1-cyclohexa-2,4-dienylidene)-1H-pyrimidin-4-yl]amino]benzoic acid methyl ester
CID 659694
Ethyl 4-((2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl)amino)benzoate
CID 867787
4-Methoxy-N-(6-phenyl-pyrimidin-4-yl)-benzamide
CID 10709706
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrimidin-4-amine
CID 11495368
2-Chloro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl)-benzoic acid ethyl ester
CID 11619108
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
CID 11697378
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001296

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 11696919) is 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid is COc1ccc(CCNc2cc(-c3ccc(F)c(C(=O)O)c3)nc(OC)n2)cc1.
What is the InChIKey of 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is WSWQENUVDLYIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-28-15-6-3-13(4-7-15)9-10-23-19-12-18(24-21(25-19)29-2)14-5-8-17(22)16(11-14)20(26)27/h3-8,11-12H,9-10H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 397.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 11696919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).