3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol

C19H17FN4O3 — CID 22060632

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCC3COc4ccccc4O3)ncc2F)c1
InChIInChI=1S/C19H17FN4O3/c20-15-10-22-19(24-18(15)23-12-4-3-5-13(25)8-12)21-9-14-11-26-16-6-1-2-7-17(16)27-14/h1-8,10,14,25H,9,11H2,(H2,21,22,23,24)
InChIKeyNMAKRDIHQKDFPB-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.32
Rot. Bonds5

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol

3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol (PubChem CID 22060632) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol
PubChem CID22060632
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCC3COc4ccccc4O3)ncc2F)c1
InChIInChI=1S/C19H17FN4O3/c20-15-10-22-19(24-18(15)23-12-4-3-5-13(25)8-12)21-9-14-11-26-16-6-1-2-7-17(16)27-14/h1-8,10,14,25H,9,11H2,(H2,21,22,23,24)
InChIKeyNMAKRDIHQKDFPB-UHFFFAOYSA-N
XLogP3.32
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol 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 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol (CID 22060632) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(NCC3COc4ccccc4O3)ncc2F)c1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
The InChIKey is NMAKRDIHQKDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-15-10-22-19(24-18(15)23-12-4-3-5-13(25)8-12)21-9-14-11-26-16-6-1-2-7-17(16)27-14/h1-8,10,14,25H,9,11H2,(H2,21,22,23,24).
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol?
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol has a molecular weight of 368.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-5-fluoropyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).