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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).