methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C25H26F3N7O4 — CID 166690350

About methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 166690350) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 166690350
• Molecular Formula: C25H26F3N7O4
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.20
• IUPAC Name: methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-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)NC(=O)NCC)N1C(N)=O
• InChI: InChI=1S/C25H26F3N7O4/c1-5-15(13-29)10-11-18(33-24(38)32-6-2)20-19(21(36)39-4)14(3)34(22(30)35(20)23(31)37)17-9-7-8-16(12-17)25(26,27)28/h5,7-12,20,30H,1,6H2,2-4H3,(H2,31,37)(H2,32,33,38)/b15-10+,18-11-,30-22-/t20-/m1/s1
• InChIKey: KNPNYNROHYMIIT-CUXOZGLNSA-N
• XLogP: 3.50
• TPSA: 164.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 166690350) is methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-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)NC(=O)NCC)N1C(N)=O.

What is the InChIKey of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is KNPNYNROHYMIIT-CUXOZGLNSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-5-15(13-29)10-11-18(33-24(38)32-6-2)20-19(21(36)39-4)14(3)34(22(30)35(20)23(31)37)17-9-7-8-16(12-17)25(26,27)28/h5,7-12,20,30H,1,6H2,2-4H3,(H2,31,37)(H2,32,33,38)/b15-10+,18-11-,30-22-/t20-/m1/s1.

What are the key properties of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 166690350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).