2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid

C26H28FN3O6 — CID 135380789

IUPAC2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid
SMILESCCOc1cc2c(cc1CCNc1cc(-c3cc(F)c(CC(=O)O)c(OCC)c3)ncn1)OCCO2
InChIInChI=1S/C26H28FN3O6/c1-3-33-21-14-24-23(35-7-8-36-24)10-16(21)5-6-28-25-13-20(29-15-30-25)17-9-19(27)18(12-26(31)32)22(11-17)34-4-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyQMRJLRSVGOEGRG-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.13
Rot. Bonds11

About 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid

2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid (PubChem CID 135380789) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid
PubChem CID135380789
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid
SMILESCCOc1cc2c(cc1CCNc1cc(-c3cc(F)c(CC(=O)O)c(OCC)c3)ncn1)OCCO2
InChIInChI=1S/C26H28FN3O6/c1-3-33-21-14-24-23(35-7-8-36-24)10-16(21)5-6-28-25-13-20(29-15-30-25)17-9-19(27)18(12-26(31)32)22(11-17)34-4-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyQMRJLRSVGOEGRG-UHFFFAOYSA-N
XLogP4.13
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid (CID 135380789) is 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid is CCOc1cc2c(cc1CCNc1cc(-c3cc(F)c(CC(=O)O)c(OCC)c3)ncn1)OCCO2.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid?
The InChIKey is QMRJLRSVGOEGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-3-33-21-14-24-23(35-7-8-36-24)10-16(21)5-6-28-25-13-20(29-15-30-25)17-9-19(27)18(12-26(31)32)22(11-17)34-4-2/h9-11,13-15H,3-8,12H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid has a molecular weight of 497.52 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-6-fluorophenyl]acetic acid is sourced from PubChem (CID 135380789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).