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

C26H27F3N6O3 — CID 144552650

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

methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 144552650) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 144552650
• Molecular Formula: C26H27F3N6O3
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.21
• IUPAC Name: methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-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)cc2)N1C(=O)NCCCNC
• InChI: InChI=1S/C26H27F3N6O3/c1-16-21(23(36)38-3)22(18-10-8-17(15-30)9-11-18)35(25(37)33-13-5-12-32-2)24(31)34(16)20-7-4-6-19(14-20)26(27,28)29/h4,6-11,14,22,31-32H,5,12-13H2,1-3H3,(H,33,37)/b31-24-
• InChIKey: WBLRKTVBCZQPSI-QLTSDVKISA-N
• XLogP: 4.14
• TPSA: 121.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 144552650) is methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-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)cc2)N1C(=O)NCCCNC.

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

The InChIKey is WBLRKTVBCZQPSI-QLTSDVKISA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-16-21(23(36)38-3)22(18-10-8-17(15-30)9-11-18)35(25(37)33-13-5-12-32-2)24(31)34(16)20-7-4-6-19(14-20)26(27,28)29/h4,6-11,14,22,31-32H,5,12-13H2,1-3H3,(H,33,37)/b31-24-.

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

methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 528.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-[3-(methylamino)propylcarbamoyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 144552650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).