5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C22H21F2N3O6S — CID 135380897

IUPAC5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21F2N3O6S/c1-2-30-17-10-18(34-20(17)21(28)29)13-8-19(27-11-26-13)25-4-3-12-7-15-16(32-6-5-31-15)9-14(12)33-22(23)24/h7-11,22H,2-6H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyJTXVMVLUIAZHBO-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.33
Rot. Bonds10

About 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135380897) has the molecular formula C22H21F2N3O6S and a molecular weight of 493.49 g/mol. Its IUPAC name is 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135380897
Molecular FormulaC22H21F2N3O6S
Molecular Weight493.49 g/mol
Exact Mass493.11
IUPAC Name5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21F2N3O6S/c1-2-30-17-10-18(34-20(17)21(28)29)13-8-19(27-11-26-13)25-4-3-12-7-15-16(32-6-5-31-15)9-14(12)33-22(23)24/h7-11,22H,2-6H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyJTXVMVLUIAZHBO-UHFFFAOYSA-N
XLogP4.33
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135380897) is 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCCO4)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is JTXVMVLUIAZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O6S/c1-2-30-17-10-18(34-20(17)21(28)29)13-8-19(27-11-26-13)25-4-3-12-7-15-16(32-6-5-31-15)9-14(12)33-22(23)24/h7-11,22H,2-6H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 493.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135380897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).