1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane

C25H32N10O2 — CID 158757157

About 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane

1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane (PubChem CID 158757157) has the molecular formula C25H32N10O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane
• PubChem CID: 158757157
• Molecular Formula: C25H32N10O2
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27
• IUPAC Name: 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane
• SMILES: C.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(NCCN4CCOCC4)nc3)cc2[nH]1
• InChI: InChI=1S/C24H28N10O2.CH4/c1-2-25-24(35)33-23-31-19-13-16(12-18(20(19)32-23)21-26-4-3-5-27-21)17-14-29-22(30-15-17)28-6-7-34-8-10-36-11-9-34;/h3-5,12-15H,2,6-11H2,1H3,(H,28,29,30)(H3,25,31,32,33,35);1H4
• InChIKey: IOFDVYCZGMSVIG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 145.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane?

The IUPAC name of 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane (CID 158757157) is 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane.

What is the SMILES notation for 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane?

The canonical SMILES for 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane is C.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(NCCN4CCOCC4)nc3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane?

The InChIKey is IOFDVYCZGMSVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N10O2.CH4/c1-2-25-24(35)33-23-31-19-13-16(12-18(20(19)32-23)21-26-4-3-5-27-21)17-14-29-22(30-15-17)28-6-7-34-8-10-36-11-9-34;/h3-5,12-15H,2,6-11H2,1H3,(H,28,29,30)(H3,25,31,32,33,35);1H4.

What are the key properties of 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane?

1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane has a molecular weight of 504.60 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane is sourced from PubChem (CID 158757157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).