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

C25H26FN3O6 — CID 156562486

IUPAC2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C25H26FN3O6/c1-3-33-21-10-16(8-18(26)17(21)11-25(30)31)19-12-24(29-14-28-19)27-5-4-15-9-22-23(13-20(15)32-2)35-7-6-34-22/h8-10,12-14H,3-7,11H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCCUNHJDKCIKHFM-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.74
Rot. Bonds10

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

2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 156562486) has the molecular formula C25H26FN3O6 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID156562486
Molecular FormulaC25H26FN3O6
Molecular Weight483.50 g/mol
Exact Mass483.18
IUPAC Name2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C25H26FN3O6/c1-3-33-21-10-16(8-18(26)17(21)11-25(30)31)19-12-24(29-14-28-19)27-5-4-15-9-22-23(13-20(15)32-2)35-7-6-34-22/h8-10,12-14H,3-7,11H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyCCUNHJDKCIKHFM-UHFFFAOYSA-N
XLogP3.74
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 156562486) is 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC)OCCO4)ncn2)cc(F)c1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is CCUNHJDKCIKHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6/c1-3-33-21-10-16(8-18(26)17(21)11-25(30)31)19-12-24(29-14-28-19)27-5-4-15-9-22-23(13-20(15)32-2)35-7-6-34-22/h8-10,12-14H,3-7,11H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 483.50 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-fluoro-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 156562486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).