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

C25H23BrF3N5O3 — CID 166690419

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

methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 166690419) has the molecular formula C25H23BrF3N5O3 and a molecular weight of 578.39 g/mol. Its IUPAC name is methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 166690419
• Molecular Formula: C25H23BrF3N5O3
• Molecular Weight: 578.39 g/mol
• Exact Mass: 577.09
• IUPAC Name: methyl 4-[2-(3-bromopropyl)-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)cc2CCCBr)N1C(N)=O
• InChI: InChI=1S/C25H23BrF3N5O3/c1-14-20(22(35)37-2)21(19-9-8-15(13-30)11-16(19)5-4-10-26)34(24(32)36)23(31)33(14)18-7-3-6-17(12-18)25(27,28)29/h3,6-9,11-12,21,31H,4-5,10H2,1-2H3,(H2,32,36)/b31-23-
• InChIKey: XQGUNWMMAKMVOT-SXBRIOAWSA-N
• XLogP: 5.23
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 166690419) is methyl 4-[2-(3-bromopropyl)-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-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-[2-(3-bromopropyl)-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)cc2CCCBr)N1C(N)=O.

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

The InChIKey is XQGUNWMMAKMVOT-SXBRIOAWSA-N. The full InChI is InChI=1S/C25H23BrF3N5O3/c1-14-20(22(35)37-2)21(19-9-8-15(13-30)11-16(19)5-4-10-26)34(24(32)36)23(31)33(14)18-7-3-6-17(12-18)25(27,28)29/h3,6-9,11-12,21,31H,4-5,10H2,1-2H3,(H2,32,36)/b31-23-.

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

methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 578.39 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 166690419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).