methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C23H26FN7O5 — CID 146349067

About methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 146349067) has the molecular formula C23H26FN7O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 146349067
• Molecular Formula: C23H26FN7O5
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.20
• IUPAC Name: methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3ccc(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C23H26FN7O5/c1-30(2)20(32)7-5-4-6-16(29-23(35)36-3)21(33)28-18-11-25-13-31(22(18)34)12-19-26-15-9-8-14(24)10-17(15)27-19/h5,7-11,13,16H,4,6,12H2,1-3H3,(H,26,27)(H,28,33)(H,29,35)/b7-5+
• InChIKey: RJVLMPMPUUPZBT-FNORWQNLSA-N
• XLogP: 1.39
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	1.39
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 methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 146349067) is methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CC/C=C/C(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3ccc(F)cc3[nH]2)c1=O.

What is the InChIKey of methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is RJVLMPMPUUPZBT-FNORWQNLSA-N. The full InChI is InChI=1S/C23H26FN7O5/c1-30(2)20(32)7-5-4-6-16(29-23(35)36-3)21(33)28-18-11-25-13-31(22(18)34)12-19-26-15-9-8-14(24)10-17(15)27-19/h5,7-11,13,16H,4,6,12H2,1-3H3,(H,26,27)(H,28,33)(H,29,35)/b7-5+.

What are the key properties of methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 499.50 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E)-7-(dimethylamino)-1-[[1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 146349067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).