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

C21H19F2N3O6S — CID 135381515

IUPAC5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19F2N3O6S/c1-2-29-16-8-17(33-19(16)20(27)28)12-6-18(26-9-25-12)24-4-3-11-5-14-15(31-10-30-14)7-13(11)32-21(22)23/h5-9,21H,2-4,10H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRTBDVJRVXJUKSU-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.29
Rot. Bonds10

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

5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135381515) has the molecular formula C21H19F2N3O6S and a molecular weight of 479.46 g/mol. Its IUPAC name is 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135381515
Molecular FormulaC21H19F2N3O6S
Molecular Weight479.46 g/mol
Exact Mass479.10
IUPAC Name5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19F2N3O6S/c1-2-29-16-8-17(33-19(16)20(27)28)12-6-18(26-9-25-12)24-4-3-11-5-14-15(31-10-30-14)7-13(11)32-21(22)23/h5-9,21H,2-4,10H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyRTBDVJRVXJUKSU-UHFFFAOYSA-N
XLogP4.29
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.29
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)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135381515) is 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3OC(F)F)OCO4)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is RTBDVJRVXJUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O6S/c1-2-29-16-8-17(33-19(16)20(27)28)12-6-18(26-9-25-12)24-4-3-11-5-14-15(31-10-30-14)7-13(11)32-21(22)23/h5-9,21H,2-4,10H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 4.29, 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)-1,3-benzodioxol-5-yl]ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135381515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).