4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C23H21F2N3O6 — CID 156562546

IUPAC4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21F2N3O6/c1-2-31-18-7-13(3-4-15(18)22(29)30)16-9-21(28-11-27-16)26-6-5-14-8-19-20(33-12-32-19)10-17(14)34-23(24)25/h3-4,7-11,23H,2,5-6,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyISARMZSNSRVOBK-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.23
Rot. Bonds10

About 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 156562546) has the molecular formula C23H21F2N3O6 and a molecular weight of 473.43 g/mol. Its IUPAC name is 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID156562546
Molecular FormulaC23H21F2N3O6
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21F2N3O6/c1-2-31-18-7-13(3-4-15(18)22(29)30)16-9-21(28-11-27-16)26-6-5-14-8-19-20(33-12-32-19)10-17(14)34-23(24)25/h3-4,7-11,23H,2,5-6,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyISARMZSNSRVOBK-UHFFFAOYSA-N
XLogP4.23
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 156562546) is 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is ISARMZSNSRVOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O6/c1-2-31-18-7-13(3-4-15(18)22(29)30)16-9-21(28-11-27-16)26-6-5-14-8-19-20(33-12-32-19)10-17(14)34-23(24)25/h3-4,7-11,23H,2,5-6,12H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 473.43 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 156562546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).