[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C27H31F4N7O5 — CID 146363802

About [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146363802) has the molecular formula C27H31F4N7O5 and a molecular weight of 609.58 g/mol. Its IUPAC name is [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146363802
• Molecular Formula: C27H31F4N7O5
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.23
• IUPAC Name: [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2CCC(F)(F)F)c1=O
• InChI: InChI=1S/C27H31F4N7O5/c1-35(2)23(39)8-6-5-7-21(43-26(42)36(3)4)24(40)34-19-14-32-16-37(25(19)41)15-22-33-18-13-17(28)9-10-20(18)38(22)12-11-27(29,30)31/h6,8-10,13-14,16,21H,5,7,11-12,15H2,1-4H3,(H,34,40)/b8-6+/t21-/m0/s1
• InChIKey: GEUFAPISGSUYBZ-PVHVJQTOSA-N
• XLogP: 3.16
• TPSA: 131.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146363802) is [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)/C=C/CC[C@H](OC(=O)N(C)C)C(=O)Nc1cncn(Cc2nc3cc(F)ccc3n2CCC(F)(F)F)c1=O.

What is the InChIKey of [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is GEUFAPISGSUYBZ-PVHVJQTOSA-N. The full InChI is InChI=1S/C27H31F4N7O5/c1-35(2)23(39)8-6-5-7-21(43-26(42)36(3)4)24(40)34-19-14-32-16-37(25(19)41)15-22-33-18-13-17(28)9-10-20(18)38(22)12-11-27(29,30)31/h6,8-10,13-14,16,21H,5,7,11-12,15H2,1-4H3,(H,34,40)/b8-6+/t21-/m0/s1.

What are the key properties of [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 609.58 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-6-oxopyrimidin-5-yl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146363802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).