2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

C19H17FN4O2 — CID 68915549

IUPAC2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(N)c2)ncc1F
InChIInChI=1S/C19H17FN4O2/c1-24(14-5-6-16-17(10-14)26-8-7-25-16)19-15(20)11-22-18(23-19)12-3-2-4-13(21)9-12/h2-6,9-11H,7-8,21H2,1H3
InChIKeyKKVVUOWAJGHGAU-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.40
Rot. Bonds3

About 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 68915549) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID68915549
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(N)c2)ncc1F
InChIInChI=1S/C19H17FN4O2/c1-24(14-5-6-16-17(10-14)26-8-7-25-16)19-15(20)11-22-18(23-19)12-3-2-4-13(21)9-12/h2-6,9-11H,7-8,21H2,1H3
InChIKeyKKVVUOWAJGHGAU-UHFFFAOYSA-N
XLogP3.40
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine 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-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine (CID 68915549) is 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine is CN(c1ccc2c(c1)OCCO2)c1nc(-c2cccc(N)c2)ncc1F.
What is the InChIKey of 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is KKVVUOWAJGHGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c1-24(14-5-6-16-17(10-14)26-8-7-25-16)19-15(20)11-22-18(23-19)12-3-2-4-13(21)9-12/h2-6,9-11H,7-8,21H2,1H3.
What are the key properties of 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine?
2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 352.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 68915549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).