6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione

C21H23F3N6O3 — CID 56509256

IUPAC6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C21H23F3N6O3/c1-27(12-16-26-8-9-29(16)13-21(22,23)24)11-15(31)17-18(25)30(20(33)28(2)19(17)32)10-14-6-4-3-5-7-14/h3-9H,10-13,25H2,1-2H3
InChIKeyRKAHOZHYDIDONF-UHFFFAOYSA-N
MW464.45 g/mol
LogP1.25
Rot. Bonds8

About 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione

6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione (PubChem CID 56509256) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione
PubChem CID56509256
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC Name6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione
SMILESCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1nccn1CC(F)(F)F
InChIInChI=1S/C21H23F3N6O3/c1-27(12-16-26-8-9-29(16)13-21(22,23)24)11-15(31)17-18(25)30(20(33)28(2)19(17)32)10-14-6-4-3-5-7-14/h3-9H,10-13,25H2,1-2H3
InChIKeyRKAHOZHYDIDONF-UHFFFAOYSA-N
XLogP1.25
TPSA108.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione (CID 56509256) is 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione is CN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)Cc1nccn1CC(F)(F)F.
What is the InChIKey of 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione?
The InChIKey is RKAHOZHYDIDONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-27(12-16-26-8-9-29(16)13-21(22,23)24)11-15(31)17-18(25)30(20(33)28(2)19(17)32)10-14-6-4-3-5-7-14/h3-9H,10-13,25H2,1-2H3.
What are the key properties of 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione?
6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione has a molecular weight of 464.45 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-3-methyl-5-[2-[methyl-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]amino]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 56509256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).