ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate

C27H23F3N2O6 — CID 118099850

About ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate

ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (PubChem CID 118099850) has the molecular formula C27H23F3N2O6 and a molecular weight of 528.48 g/mol. Its IUPAC name is ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 118099850
• Molecular Formula: C27H23F3N2O6
• Molecular Weight: 528.48 g/mol
• Exact Mass: 528.15
• IUPAC Name: ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)C3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
• InChI: InChI=1S/C27H23F3N2O6/c1-3-37-25(35)20-12-31(16-7-8-17-14(2)24(34)38-13-15(17)11-16)26(36)32(23(20)33)22-10-9-18-19(22)5-4-6-21(18)27(28,29)30/h4-8,11-12,14,22H,3,9-10,13H2,1-2H3/t14?,22-/m1/s1
• InChIKey: QKXCAKJJTVYLMP-PSRIUPCASA-N
• XLogP: 3.89
• TPSA: 96.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (CID 118099850) is ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)C3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.

What is the InChIKey of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?

The InChIKey is QKXCAKJJTVYLMP-PSRIUPCASA-N. The full InChI is InChI=1S/C27H23F3N2O6/c1-3-37-25(35)20-12-31(16-7-8-17-14(2)24(34)38-13-15(17)11-16)26(36)32(23(20)33)22-10-9-18-19(22)5-4-6-21(18)27(28,29)30/h4-8,11-12,14,22H,3,9-10,13H2,1-2H3/t14?,22-/m1/s1.

What are the key properties of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?

ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate has a molecular weight of 528.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118099850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).