2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

C23H25ClFN5O — CID 90863021

About 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (PubChem CID 90863021) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
• PubChem CID: 90863021
• Molecular Formula: C23H25ClFN5O
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.17
• IUPAC Name: 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
• SMILES: CN(C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1C1Cc2ccccc2O1
• InChI: InChI=1S/C23H25ClFN5O/c1-30(2)11-5-10-26-22-17(21-12-15-6-3-4-7-20(15)31-21)14-27-23(29-22)28-16-8-9-19(25)18(24)13-16/h3-4,6-9,13-14,21H,5,10-12H2,1-2H3,(H2,26,27,28,29)
• InChIKey: OIZHYENDUSKZBZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine (CID 90863021) is 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is CN(C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1C1Cc2ccccc2O1.

What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?

The InChIKey is OIZHYENDUSKZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-30(2)11-5-10-26-22-17(21-12-15-6-3-4-7-20(15)31-21)14-27-23(29-22)28-16-8-9-19(25)18(24)13-16/h3-4,6-9,13-14,21H,5,10-12H2,1-2H3,(H2,26,27,28,29).

What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine?

2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine has a molecular weight of 441.94 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90863021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).