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

C25H31N9O3 — CID 158487829

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

ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (PubChem CID 158487829) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.

Molecular Properties

• Compound Name: ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
• PubChem CID: 158487829
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
• SMILES: C.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(NCCN4CCOCC4)nc3)cc2[nH]1
• InChI: InChI=1S/C24H27N9O3.CH4/c1-2-36-24(34)32-23-30-19-13-16(12-18(20(19)31-23)21-25-4-3-5-26-21)17-14-28-22(29-15-17)27-6-7-33-8-10-35-11-9-33;/h3-5,12-15H,2,6-11H2,1H3,(H,27,28,29)(H2,30,31,32,34);1H4
• InChIKey: HIHXVJMWJAIZMS-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 143.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (CID 158487829) is ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.

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

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

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

The InChIKey is HIHXVJMWJAIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3.CH4/c1-2-36-24(34)32-23-30-19-13-16(12-18(20(19)31-23)21-25-4-3-5-26-21)17-14-28-22(29-15-17)27-6-7-33-8-10-35-11-9-33;/h3-5,12-15H,2,6-11H2,1H3,(H,27,28,29)(H2,30,31,32,34);1H4.

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

ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane has a molecular weight of 505.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is sourced from PubChem (CID 158487829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).