4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

C27H25F3N4O6 — CID 90955596

About 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid

4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (PubChem CID 90955596) has the molecular formula C27H25F3N4O6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• PubChem CID: 90955596
• Molecular Formula: C27H25F3N4O6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2ccc(C#N)cc2)N(C(=O)CNC(=O)OC(C)(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H25F3N4O6/c1-15-21(23(36)37)22(17-10-8-16(13-31)9-11-17)34(20(35)14-32-24(38)40-26(2,3)4)25(39)33(15)19-7-5-6-18(12-19)27(28,29)30/h5-12,22H,14H2,1-4H3,(H,32,38)(H,36,37)
• InChIKey: YTNFBMDWSAASHS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 140.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The IUPAC name of 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid (CID 90955596) is 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(C#N)cc2)N(C(=O)CNC(=O)OC(C)(C)C)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

The InChIKey is YTNFBMDWSAASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O6/c1-15-21(23(36)37)22(17-10-8-16(13-31)9-11-17)34(20(35)14-32-24(38)40-26(2,3)4)25(39)33(15)19-7-5-6-18(12-19)27(28,29)30/h5-12,22H,14H2,1-4H3,(H,32,38)(H,36,37).

What are the key properties of 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid?

4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid has a molecular weight of 558.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90955596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).