ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate

C26H22F3N3O6 — CID 118091953

IUPACethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C26H22F3N3O6/c1-3-37-23(34)18-12-31(15-7-9-20-14(11-15)13-38-25(36)30(20)2)24(35)32(22(18)33)21-10-8-16-17(21)5-4-6-19(16)26(27,28)29/h4-7,9,11-12,21H,3,8,10,13H2,1-2H3/t21-/m1/s1
InChIKeyHBLGDSWRMUWCCQ-OAQYLSRUSA-N
MW529.47 g/mol
LogP3.82
Rot. Bonds4

About ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate

ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (PubChem CID 118091953) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
PubChem CID118091953
Molecular FormulaC26H22F3N3O6
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Nameethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C26H22F3N3O6/c1-3-37-23(34)18-12-31(15-7-9-20-14(11-15)13-38-25(36)30(20)2)24(35)32(22(18)33)21-10-8-16-17(21)5-4-6-19(16)26(27,28)29/h4-7,9,11-12,21H,3,8,10,13H2,1-2H3/t21-/m1/s1
InChIKeyHBLGDSWRMUWCCQ-OAQYLSRUSA-N
XLogP3.82
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (CID 118091953) is ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-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-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-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)N3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The InChIKey is HBLGDSWRMUWCCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-3-37-23(34)18-12-31(15-7-9-20-14(11-15)13-38-25(36)30(20)2)24(35)32(22(18)33)21-10-8-16-17(21)5-4-6-19(16)26(27,28)29/h4-7,9,11-12,21H,3,8,10,13H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).