(4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

C21H17BrF3N5O3 — CID 166690432

About (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

(4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 166690432) has the molecular formula C21H17BrF3N5O3 and a molecular weight of 524.30 g/mol. Its IUPAC name is (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 166690432
• Molecular Formula: C21H17BrF3N5O3
• Molecular Weight: 524.30 g/mol
• Exact Mass: 523.05
• IUPAC Name: (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• SMILES: [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O)[C@@H](/C(Br)=C/C=C(/C#N)C=C)N1C(N)=O
• InChI: InChI=1S/C21H17BrF3N5O3/c1-3-12(10-26)7-8-15(22)17-16(18(31)32)11(2)29(19(27)30(17)20(28)33)14-6-4-5-13(9-14)21(23,24)25/h3-9,17,27H,1H2,2H3,(H2,28,33)(H,31,32)/b12-7+,15-8-,27-19-/t17-/m1/s1
• InChIKey: LKDSHQPQHWQWJC-DFUNJZPKSA-N
• XLogP: 4.48
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.30
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (CID 166690432) is (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)O)[C@@H](/C(Br)=C/C=C(/C#N)C=C)N1C(N)=O.

What is the InChIKey of (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The InChIKey is LKDSHQPQHWQWJC-DFUNJZPKSA-N. The full InChI is InChI=1S/C21H17BrF3N5O3/c1-3-12(10-26)7-8-15(22)17-16(18(31)32)11(2)29(19(27)30(17)20(28)33)14-6-4-5-13(9-14)21(23,24)25/h3-9,17,27H,1H2,2H3,(H2,28,33)(H,31,32)/b12-7+,15-8-,27-19-/t17-/m1/s1.

What are the key properties of (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

(4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 524.30 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 166690432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).