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

C23H24F3N4O3+ — CID 2477702

IUPAC[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCn1c(=O)c(C(=O)C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H23F3N4O3/c1-28(12-16-8-10-17(11-9-16)23(24,25)26)14-18(31)19-20(27)30(22(33)29(2)21(19)32)13-15-6-4-3-5-7-15/h3-11H,12-14,27H2,1-2H3/p+1
InChIKeyQDTZVHOLXBTQIK-UHFFFAOYSA-O
MW461.46 g/mol
LogP1.09
Rot. Bonds7

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

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (PubChem CID 2477702) has the molecular formula C23H24F3N4O3+ and a molecular weight of 461.46 g/mol. Its IUPAC name is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
PubChem CID2477702
Molecular FormulaC23H24F3N4O3+
Molecular Weight461.46 g/mol
Exact Mass461.18
IUPAC Name[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
SMILESCn1c(=O)c(C(=O)C[NH+](C)Cc2ccc(C(F)(F)F)cc2)c(N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H23F3N4O3/c1-28(12-16-8-10-17(11-9-16)23(24,25)26)14-18(31)19-20(27)30(22(33)29(2)21(19)32)13-15-6-4-3-5-7-15/h3-11H,12-14,27H2,1-2H3/p+1
InChIKeyQDTZVHOLXBTQIK-UHFFFAOYSA-O
XLogP1.09
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium with MolForge

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Related Compounds

[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 2430635
6-amino-1-benzyl-5-[2-(dimethylamino)acetyl]-3-methylpyrimidine-2,4-dione
CID 2568067
6-amino-1-benzyl-5-[2-[cycloheptyl(methyl)amino]acetyl]-3-methylpyrimidine-2,4-dione
CID 16577799
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 46790589
6-amino-1-benzyl-3-methyl-5-[2-(N-methylanilino)acetyl]pyrimidine-2,4-dione
CID 2685169
[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] cyclopropanecarboxylate
CID 5014367
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2699448
6-amino-1-benzyl-5-[2-[(4-chlorophenyl)methyl-cyclopropylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 55838710
[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2500399
6-amino-1-benzyl-5-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-3-methylpyrimidine-2,4-dione
CID 5156725
6-amino-1-benzyl-5-[2-[(4-ethylphenyl)methyl-methylamino]acetyl]-3-methylpyrimidine-2,4-dione
CID 4793867

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The IUPAC name of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium (CID 2477702) is [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium.
What is the SMILES notation for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The canonical SMILES for [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is Cn1c(=O)c(C(=O)C[NH+](C)Cc2ccc(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]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
The InChIKey is QDTZVHOLXBTQIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23F3N4O3/c1-28(12-16-8-10-17(11-9-16)23(24,25)26)14-18(31)19-20(27)30(22(33)29(2)21(19)32)13-15-6-4-3-5-7-15/h3-11H,12-14,27H2,1-2H3/p+1.
What are the key properties of [2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium?
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium has a molecular weight of 461.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium is sourced from PubChem (CID 2477702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).