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

C25H24F3N3O6 — CID 135381483

IUPAC2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCOc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C25H24F3N3O6/c1-14-17(20(34-2)12-21-24(14)36-8-7-35-21)5-6-29-22-11-18(30-13-31-22)15-3-4-16(10-23(32)33)19(9-15)37-25(26,27)28/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyHQRDCCBZVDPPDG-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.41
Rot. Bonds9

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

2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135381483) has the molecular formula C25H24F3N3O6 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135381483
Molecular FormulaC25H24F3N3O6
Molecular Weight519.48 g/mol
Exact Mass519.16
IUPAC Name2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCOc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C25H24F3N3O6/c1-14-17(20(34-2)12-21-24(14)36-8-7-35-21)5-6-29-22-11-18(30-13-31-22)15-3-4-16(10-23(32)33)19(9-15)37-25(26,27)28/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,32,33)(H,29,30,31)
InChIKeyHQRDCCBZVDPPDG-UHFFFAOYSA-N
XLogP4.41
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (CID 135381483) is 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is COc1cc2c(c(C)c1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2.
What is the InChIKey of 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is HQRDCCBZVDPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O6/c1-14-17(20(34-2)12-21-24(14)36-8-7-35-21)5-6-29-22-11-18(30-13-31-22)15-3-4-16(10-23(32)33)19(9-15)37-25(26,27)28/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 519.48 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(7-methoxy-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135381483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).