2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C25H22FN3O3 — CID 150167247

IUPAC2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H22FN3O3/c1-2-32-23-13-18(8-9-19(23)25(30)31)22-14-24(29-15-28-22)27-11-10-16-6-7-17-4-3-5-21(26)20(17)12-16/h3-9,12-15H,2,10-11H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFIQRZQIFVBQPDS-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.19
Rot. Bonds8

About 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 150167247) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID150167247
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H22FN3O3/c1-2-32-23-13-18(8-9-19(23)25(30)31)22-14-24(29-15-28-22)27-11-10-16-6-7-17-4-3-5-21(26)20(17)12-16/h3-9,12-15H,2,10-11H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFIQRZQIFVBQPDS-UHFFFAOYSA-N
XLogP5.19
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 150167247) is 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3ccc4cccc(F)c4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is FIQRZQIFVBQPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-2-32-23-13-18(8-9-19(23)25(30)31)22-14-24(29-15-28-22)27-11-10-16-6-7-17-4-3-5-21(26)20(17)12-16/h3-9,12-15H,2,10-11H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 431.47 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(8-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 150167247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).