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

C25H26FN3O4 — CID 156562528

IUPAC2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
SMILESCCCc1cc(-c2cc(NCCc3cc4c(cc3F)OCCO4)ncn2)ccc1CC(=O)O
InChIInChI=1S/C25H26FN3O4/c1-2-3-16-10-19(5-4-17(16)12-25(30)31)21-14-24(29-15-28-21)27-7-6-18-11-22-23(13-20(18)26)33-9-8-32-22/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFHHQQOLREGAGMP-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.29
Rot. Bonds9

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

2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (PubChem CID 156562528) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
PubChem CID156562528
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
SMILESCCCc1cc(-c2cc(NCCc3cc4c(cc3F)OCCO4)ncn2)ccc1CC(=O)O
InChIInChI=1S/C25H26FN3O4/c1-2-3-16-10-19(5-4-17(16)12-25(30)31)21-14-24(29-15-28-21)27-7-6-18-11-22-23(13-20(18)26)33-9-8-32-22/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyFHHQQOLREGAGMP-UHFFFAOYSA-N
XLogP4.29
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid with MolForge

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-yl]-4-methylbenzamide
CID 2807500
US11839613, Example 427
CID 135380175
US11839613, Example 25
CID 135380302
US11839613, Example 450
CID 135380394
US11839613, Example 435
CID 135380425
US11839613, Example 403
CID 135380789
US11839613, Example 374
CID 135381130
US11839613, Example 37
CID 135381412
US11839613, Example 101
CID 135381475
US11839613, Example 428
CID 135381483
US11839613, Example 142
CID 135381714
US11839613, Example 441
CID 135381842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid (CID 156562528) is 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is CCCc1cc(-c2cc(NCCc3cc4c(cc3F)OCCO4)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
The InChIKey is FHHQQOLREGAGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-2-3-16-10-19(5-4-17(16)12-25(30)31)21-14-24(29-15-28-21)27-7-6-18-11-22-23(13-20(18)26)33-9-8-32-22/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid?
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid has a molecular weight of 451.50 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid is sourced from PubChem (CID 156562528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).