[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C26H32FN7O5 — CID 146348571

About [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348571) has the molecular formula C26H32FN7O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• PubChem CID: 146348571
• Molecular Formula: C26H32FN7O5
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.24
• IUPAC Name: [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
• SMILES: CC(C)Cn1c(Cn2cncc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c2=O)nc2cc(F)ccc21
• InChI: InChI=1S/C26H32FN7O5/c1-16(2)13-34-21-10-9-17(27)11-19(21)29-22(34)14-33-15-28-12-20(25(33)37)30-24(36)18(31-26(38)39)7-5-6-8-23(35)32(3)4/h6,8-12,15-16,18,31H,5,7,13-14H2,1-4H3,(H,30,36)(H,38,39)
• InChIKey: CMGHWOSVAOPBAH-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 151.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The IUPAC name of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348571) is [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The canonical SMILES for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CC(C)Cn1c(Cn2cncc(NC(=O)C(CCC=CC(=O)N(C)C)NC(=O)O)c2=O)nc2cc(F)ccc21.

What is the InChIKey of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

The InChIKey is CMGHWOSVAOPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O5/c1-16(2)13-34-21-10-9-17(27)11-19(21)29-22(34)14-33-15-28-12-20(25(33)37)30-24(36)18(31-26(38)39)7-5-6-8-23(35)32(3)4/h6,8-12,15-16,18,31H,5,7,13-14H2,1-4H3,(H,30,36)(H,38,39).

What are the key properties of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?

[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 541.58 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).