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

C26H28FN3O6 — CID 135382433

IUPAC2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3C)OCCO4)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C26H28FN3O6/c1-4-34-22-10-16(9-19(27)18(22)11-25(31)32)20-12-24(30-14-29-20)28-6-5-17-15(2)26-23(13-21(17)33-3)35-7-8-36-26/h9-10,12-14H,4-8,11H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyKXBLIBGCVULMOP-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.05
Rot. Bonds10

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

2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 135382433) has the molecular formula C26H28FN3O6 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID135382433
Molecular FormulaC26H28FN3O6
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3C)OCCO4)ncn2)cc(F)c1CC(=O)O
InChIInChI=1S/C26H28FN3O6/c1-4-34-22-10-16(9-19(27)18(22)11-25(31)32)20-12-24(30-14-29-20)28-6-5-17-15(2)26-23(13-21(17)33-3)35-7-8-36-26/h9-10,12-14H,4-8,11H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyKXBLIBGCVULMOP-UHFFFAOYSA-N
XLogP4.05
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.05
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-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 135382433) is 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4c(c3C)OCCO4)ncn2)cc(F)c1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is KXBLIBGCVULMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O6/c1-4-34-22-10-16(9-19(27)18(22)11-25(31)32)20-12-24(30-14-29-20)28-6-5-17-15(2)26-23(13-21(17)33-3)35-7-8-36-26/h9-10,12-14H,4-8,11H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-6-fluoro-4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 497.52 g/mol, XLogP of 4.05, 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-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 135382433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).