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

C21H20FN5O4 — CID 11654774

IUPAC2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H20FN5O4/c1-23-19(28)12-31-15-4-2-3-13(9-15)26-21-24-11-16(22)20(27-21)25-14-5-6-17-18(10-14)30-8-7-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyLJVKISVZOGPAMK-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.00
Rot. Bonds7

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

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 11654774) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID11654774
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H20FN5O4/c1-23-19(28)12-31-15-4-2-3-13(9-15)26-21-24-11-16(22)20(27-21)25-14-5-6-17-18(10-14)30-8-7-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,28)(H2,24,25,26,27)
InChIKeyLJVKISVZOGPAMK-UHFFFAOYSA-N
XLogP3.00
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylacetamide?
The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 11654774) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is LJVKISVZOGPAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-23-19(28)12-31-15-4-2-3-13(9-15)26-21-24-11-16(22)20(27-21)25-14-5-6-17-18(10-14)30-8-7-29-17/h2-6,9-11H,7-8,12H2,1H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 425.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylacetamide is sourced from PubChem (CID 11654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).