methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C29H34F3N6O4+ — CID 144649026

About methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 144649026) has the molecular formula C29H34F3N6O4+ and a molecular weight of 587.62 g/mol. Its IUPAC name is methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 144649026
• Molecular Formula: C29H34F3N6O4+
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.26
• IUPAC Name: methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)CC[N+]2(C)CCOCC2)N1C(N)=O
• InChI: InChI=1S/C29H33F3N6O4/c1-5-20(18-33)9-10-21(11-12-38(3)13-15-42-16-14-38)25-24(26(39)41-4)19(2)36(27(34)37(25)28(35)40)23-8-6-7-22(17-23)29(30,31)32/h5-10,17,25,34H,1,11-16H2,2-4H3,(H-,35,40)/p+1/b20-9+,21-10+,34-27-/t25-/m1/s1
• InChIKey: RZUBXEHIWSEKRL-GLWMGUGTSA-O
• XLogP: 4.09
• TPSA: 132.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 144649026) is methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)CC[N+]2(C)CCOCC2)N1C(N)=O.

What is the InChIKey of methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is RZUBXEHIWSEKRL-GLWMGUGTSA-O. The full InChI is InChI=1S/C29H33F3N6O4/c1-5-20(18-33)9-10-21(11-12-38(3)13-15-42-16-14-38)25-24(26(39)41-4)19(2)36(27(34)37(25)28(35)40)23-8-6-7-22(17-23)29(30,31)32/h5-10,17,25,34H,1,11-16H2,2-4H3,(H-,35,40)/p+1/b20-9+,21-10+,34-27-/t25-/m1/s1.

What are the key properties of methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 587.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 144649026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).