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

C24H22F3N3O6 — CID 135380394

IUPAC2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCOc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C24H22F3N3O6/c1-33-18-12-21-20(34-6-7-35-21)9-16(18)4-5-28-22-11-17(29-13-30-22)14-2-3-15(10-23(31)32)19(8-14)36-24(25,26)27/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyPOHWSRURIUATQJ-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.10
Rot. Bonds9

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

2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 135380394) has the molecular formula C24H22F3N3O6 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
PubChem CID135380394
Molecular FormulaC24H22F3N3O6
Molecular Weight505.45 g/mol
Exact Mass505.15
IUPAC Name2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
SMILESCOc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2
InChIInChI=1S/C24H22F3N3O6/c1-33-18-12-21-20(34-6-7-35-21)9-16(18)4-5-28-22-11-17(29-13-30-22)14-2-3-15(10-23(31)32)19(8-14)36-24(25,26)27/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyPOHWSRURIUATQJ-UHFFFAOYSA-N
XLogP4.10
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.10
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-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid (CID 135380394) is 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is COc1cc2c(cc1CCNc1cc(-c3ccc(CC(=O)O)c(OC(F)(F)F)c3)ncn1)OCCO2.
What is the InChIKey of 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is POHWSRURIUATQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O6/c1-33-18-12-21-20(34-6-7-35-21)9-16(18)4-5-28-22-11-17(29-13-30-22)14-2-3-15(10-23(31)32)19(8-14)36-24(25,26)27/h2-3,8-9,11-13H,4-7,10H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid?
2-[4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 505.45 g/mol, XLogP of 4.10, 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-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 135380394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).