2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone

C24H23FN6O4 — CID 22061111

About 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone (PubChem CID 22061111) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
• PubChem CID: 22061111
• Molecular Formula: C24H23FN6O4
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
• SMILES: O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)N1CCOCC1
• InChI: InChI=1S/C24H23FN6O4/c25-19-14-27-24(30-23(19)28-18-4-5-20-21(13-18)35-11-10-34-20)29-17-3-1-2-16(12-17)26-15-22(32)31-6-8-33-9-7-31/h1-5,12-15H,6-11H2,(H2,27,28,29,30)/b26-15+
• InChIKey: ACDYPQDYBJFUQR-CVKSISIWSA-N
• XLogP: 3.44
• TPSA: 110.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

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]phenyl]imino-1-morpholin-4-ylethanone?

The IUPAC name of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone (CID 22061111) is 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1)N1CCOCC1.

What is the InChIKey of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?

The InChIKey is ACDYPQDYBJFUQR-CVKSISIWSA-N. The full InChI is InChI=1S/C24H23FN6O4/c25-19-14-27-24(30-23(19)28-18-4-5-20-21(13-18)35-11-10-34-20)29-17-3-1-2-16(12-17)26-15-22(32)31-6-8-33-9-7-31/h1-5,12-15H,6-11H2,(H2,27,28,29,30)/b26-15+.

What are the key properties of 2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone?

2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone has a molecular weight of 478.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 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]phenyl]imino-1-morpholin-4-ylethanone is sourced from PubChem (CID 22061111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).