2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C26H24FN3O4 — CID 135381475

IUPAC2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H24FN3O4/c1-3-34-23-13-17(8-9-20(23)26(31)32)21-14-24(30-15-29-21)28-11-10-19-22(33-2)12-16-6-4-5-7-18(16)25(19)27/h4-9,12-15H,3,10-11H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyMDALHCSNERXKLO-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.20
Rot. Bonds9

About 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381475) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381475
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H24FN3O4/c1-3-34-23-13-17(8-9-20(23)26(31)32)21-14-24(30-15-29-21)28-11-10-19-22(33-2)12-16-6-4-5-7-18(16)25(19)27/h4-9,12-15H,3,10-11H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyMDALHCSNERXKLO-UHFFFAOYSA-N
XLogP5.20
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381475) is 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is MDALHCSNERXKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-3-34-23-13-17(8-9-20(23)26(31)32)21-14-24(30-15-29-21)28-11-10-19-22(33-2)12-16-6-4-5-7-18(16)25(19)27/h4-9,12-15H,3,10-11H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 461.49 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).