[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C22H18F3N3O5 — CID 2430635

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCn1c(=O)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H18F3N3O5/c1-27-19(30)17(18(26)28(21(27)32)11-13-5-3-2-4-6-13)16(29)12-33-20(31)14-7-9-15(10-8-14)22(23,24)25/h2-10H,11-12,26H2,1H3
InChIKeyLRIGLBHKADOTGA-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.24
Rot. Bonds6

About [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 2430635) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID2430635
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCn1c(=O)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C22H18F3N3O5/c1-27-19(30)17(18(26)28(21(27)32)11-13-5-3-2-4-6-13)16(29)12-33-20(31)14-7-9-15(10-8-14)22(23,24)25/h2-10H,11-12,26H2,1H3
InChIKeyLRIGLBHKADOTGA-UHFFFAOYSA-N
XLogP2.24
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate 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-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 4592474
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 4537963
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 5237592
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 3893733
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3342102
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2477702
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] benzoate
CID 7868471
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4572307
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 5014367
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 16503874
[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 4-phenoxybenzoate
CID 16540826

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 2430635) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cn1c(=O)c(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O.
What is the InChIKey of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is LRIGLBHKADOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-27-19(30)17(18(26)28(21(27)32)11-13-5-3-2-4-6-13)16(29)12-33-20(31)14-7-9-15(10-8-14)22(23,24)25/h2-10H,11-12,26H2,1H3.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 461.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2430635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).