ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C27H27F3N4O5 — CID 58266286

About ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 58266286) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 58266286
• Molecular Formula: C27H27F3N4O5
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.19
• IUPAC Name: ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)N(C)CCO)[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C27H27F3N4O5/c1-4-39-25(37)23-17(2)34(21-7-5-6-20(14-21)27(28,29)30)26(38)33(16-22(36)32(3)12-13-35)24(23)19-10-8-18(15-31)9-11-19/h5-11,14,24,35H,4,12-13,16H2,1-3H3/t24-/m1/s1
• InChIKey: VCSZFQWLOZHJHR-XMMPIXPASA-N
• XLogP: 3.85
• TPSA: 114.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 58266286) is ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)N(C)CCO)[C@@H]1c1ccc(C#N)cc1.

What is the InChIKey of ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is VCSZFQWLOZHJHR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-4-39-25(37)23-17(2)34(21-7-5-6-20(14-21)27(28,29)30)26(38)33(16-22(36)32(3)12-13-35)24(23)19-10-8-18(15-31)9-11-19/h5-11,14,24,35H,4,12-13,16H2,1-3H3/t24-/m1/s1.

What are the key properties of ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 544.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 58266286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).