2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide

C22H22FN5O5 — CID 11705164

IUPAC2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESO=C(COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)NCCO
InChIInChI=1S/C22H22FN5O5/c23-17-12-25-22(27-14-2-1-3-16(10-14)33-13-20(30)24-6-7-29)28-21(17)26-15-4-5-18-19(11-15)32-9-8-31-18/h1-5,10-12,29H,6-9,13H2,(H,24,30)(H2,25,26,27,28)
InChIKeyQTOQUKLUMCSFHY-UHFFFAOYSA-N
MW455.45 g/mol
LogP2.36
Rot. Bonds9

About 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide (PubChem CID 11705164) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide
PubChem CID11705164
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide
SMILESO=C(COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)NCCO
InChIInChI=1S/C22H22FN5O5/c23-17-12-25-22(27-14-2-1-3-16(10-14)33-13-20(30)24-6-7-29)28-21(17)26-15-4-5-18-19(11-15)32-9-8-31-18/h1-5,10-12,29H,6-9,13H2,(H,24,30)(H2,25,26,27,28)
InChIKeyQTOQUKLUMCSFHY-UHFFFAOYSA-N
XLogP2.36
TPSA126.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide (CID 11705164) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide is O=C(COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)NCCO.
What is the InChIKey of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide?
The InChIKey is QTOQUKLUMCSFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c23-17-12-25-22(27-14-2-1-3-16(10-14)33-13-20(30)24-6-7-29)28-21(17)26-15-4-5-18-19(11-15)32-9-8-31-18/h1-5,10-12,29H,6-9,13H2,(H,24,30)(H2,25,26,27,28).
What are the key properties of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide?
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide has a molecular weight of 455.45 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 11705164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).