methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C26H24F3N5O4S — CID 166690310

About methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 166690310) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 166690310
• Molecular Formula: C26H24F3N5O4S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.15
• IUPAC Name: methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-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(c2ccc(C#N)cc2CCSC(C)=O)N1C(N)=O
• InChI: InChI=1S/C26H24F3N5O4S/c1-14-21(23(36)38-3)22(20-8-7-16(13-30)11-17(20)9-10-39-15(2)35)34(25(32)37)24(31)33(14)19-6-4-5-18(12-19)26(27,28)29/h4-8,11-12,22,31H,9-10H2,1-3H3,(H2,32,37)/b31-24-
• InChIKey: CURBJMOLQUBHPO-QLTSDVKISA-N
• XLogP: 4.72
• TPSA: 140.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 166690310) is methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-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(c2ccc(C#N)cc2CCSC(C)=O)N1C(N)=O.

What is the InChIKey of methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is CURBJMOLQUBHPO-QLTSDVKISA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c1-14-21(23(36)38-3)22(20-8-7-16(13-30)11-17(20)9-10-39-15(2)35)34(25(32)37)24(31)33(14)19-6-4-5-18(12-19)26(27,28)29/h4-8,11-12,22,31H,9-10H2,1-3H3,(H2,32,37)/b31-24-.

What are the key properties of methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 559.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 166690310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).