2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C24H24FN3O6 — CID 135380425

IUPAC2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H24FN3O6/c1-3-32-19-10-14(4-5-16(19)24(29)30)17-11-21(28-13-27-17)26-7-6-15-18(31-2)12-20-23(22(15)25)34-9-8-33-20/h4-5,10-13H,3,6-9H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyGDXZAZVGADPIMT-UHFFFAOYSA-N
MW469.47 g/mol
LogP3.81
Rot. Bonds9

About 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380425) has the molecular formula C24H24FN3O6 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380425
Molecular FormulaC24H24FN3O6
Molecular Weight469.47 g/mol
Exact Mass469.16
IUPAC Name2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H24FN3O6/c1-3-32-19-10-14(4-5-16(19)24(29)30)17-11-21(28-13-27-17)26-7-6-15-18(31-2)12-20-23(22(15)25)34-9-8-33-20/h4-5,10-13H,3,6-9H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyGDXZAZVGADPIMT-UHFFFAOYSA-N
XLogP3.81
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380425) is 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3F)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GDXZAZVGADPIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O6/c1-3-32-19-10-14(4-5-16(19)24(29)30)17-11-21(28-13-27-17)26-7-6-15-18(31-2)12-20-23(22(15)25)34-9-8-33-20/h4-5,10-13H,3,6-9H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 469.47 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(5-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).