2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C25H26F3N3O6 — CID 155458244

IUPAC2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CCC(N3CCOCC3=O)CC2)c(=O)n(C2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C25H26F3N3O6/c26-25(27,28)19-3-1-2-17-16(19)8-9-20(17)31-22(33)18(23(34)35)12-30(24(31)36)15-6-4-14(5-7-15)29-10-11-37-13-21(29)32/h1-3,12,14-15,20H,4-11,13H2,(H,34,35)
InChIKeyGQAVWKBPSQOOTH-UHFFFAOYSA-N
MW521.49 g/mol
LogP2.61
Rot. Bonds4

About 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 155458244) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
PubChem CID155458244
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cn(C2CCC(N3CCOCC3=O)CC2)c(=O)n(C2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C25H26F3N3O6/c26-25(27,28)19-3-1-2-17-16(19)8-9-20(17)31-22(33)18(23(34)35)12-30(24(31)36)15-6-4-14(5-7-15)29-10-11-37-13-21(29)32/h1-3,12,14-15,20H,4-11,13H2,(H,34,35)
InChIKeyGQAVWKBPSQOOTH-UHFFFAOYSA-N
XLogP2.61
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 155458240
2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 155458162
1-[4-(methoxycarbonylamino)cyclohexyl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 155458246
1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 118091938
2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-N-(trifluoromethylsulfonyl)pyrimidine-5-carboxamide
CID 118070251
2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-N-(trifluoromethylsulfonyl)pyrimidine-5-carboxamide
CID 122483433
1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123469100
1-[1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
CID 123505662
3-[(1R)-4-(1,1-difluoroethyl)-2,3-dihydro-1H-inden-1-yl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 122658744
sodium 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 157189457
ethyl 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
CID 118091969
2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid
CID 118069654

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 155458244) is 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cn(C2CCC(N3CCOCC3=O)CC2)c(=O)n(C2CCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is GQAVWKBPSQOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O6/c26-25(27,28)19-3-1-2-17-16(19)8-9-20(17)31-22(33)18(23(34)35)12-30(24(31)36)15-6-4-14(5-7-15)29-10-11-37-13-21(29)32/h1-3,12,14-15,20H,4-11,13H2,(H,34,35).
What are the key properties of 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?
2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 521.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)cyclohexyl]-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 155458244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).