3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

C30H33F4N7O2 — CID 67143355

IUPAC3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3nccn3C)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H33F4N7O2/c1-20-27(39-15-13-38(14-16-39)19-26-36-11-12-37(26)2)28(42)41(18-25(35)21-7-4-3-5-8-21)29(43)40(20)17-22-23(30(32,33)34)9-6-10-24(22)31/h3-12,25H,13-19,35H2,1-2H3/t25-/m1/s1
InChIKeyQDLIBZZULAZQMZ-RUZDIDTESA-N
MW599.63 g/mol
LogP3.28
Rot. Bonds8

About 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143355) has the molecular formula C30H33F4N7O2 and a molecular weight of 599.63 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67143355
Molecular FormulaC30H33F4N7O2
Molecular Weight599.63 g/mol
Exact Mass599.26
IUPAC Name3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3nccn3C)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H33F4N7O2/c1-20-27(39-15-13-38(14-16-39)19-26-36-11-12-37(26)2)28(42)41(18-25(35)21-7-4-3-5-8-21)29(43)40(20)17-22-23(30(32,33)34)9-6-10-24(22)31/h3-12,25H,13-19,35H2,1-2H3/t25-/m1/s1
InChIKeyQDLIBZZULAZQMZ-RUZDIDTESA-N
XLogP3.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143355) is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3nccn3C)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is QDLIBZZULAZQMZ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33F4N7O2/c1-20-27(39-15-13-38(14-16-39)19-26-36-11-12-37(26)2)28(42)41(18-25(35)21-7-4-3-5-8-21)29(43)40(20)17-22-23(30(32,33)34)9-6-10-24(22)31/h3-12,25H,13-19,35H2,1-2H3/t25-/m1/s1.
What are the key properties of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 599.63 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).