4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride

C21H23ClFN5O3 — CID 66759544

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 66759544) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
• PubChem CID: 66759544
• Molecular Formula: C21H23ClFN5O3
• Molecular Weight: 447.90 g/mol
• Exact Mass: 447.15
• IUPAC Name: 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride
• SMILES: CNCCOc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1.Cl
• InChI: InChI=1S/C21H22FN5O3.ClH/c1-23-7-8-28-16-4-2-3-14(11-16)26-21-24-13-17(22)20(27-21)25-15-5-6-18-19(12-15)30-10-9-29-18;/h2-6,11-13,23H,7-10H2,1H3,(H2,24,25,26,27);1H
• InChIKey: GBHXNFCSANDAKK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 89.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.90
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride?

The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride (CID 66759544) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride.

What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride?

The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride is CNCCOc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1.Cl.

What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride?

The InChIKey is GBHXNFCSANDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3.ClH/c1-23-7-8-28-16-4-2-3-14(11-16)26-21-24-13-17(22)20(27-21)25-15-5-6-18-19(12-15)30-10-9-29-18;/h2-6,11-13,23H,7-10H2,1H3,(H2,24,25,26,27);1H.

What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride?

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 447.90 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-2-N-[3-[2-(methylamino)ethoxy]phenyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 66759544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).