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

C32H34F4N6O3 — CID 67144160

IUPAC3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCOc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)CC2)cn1
InChIInChI=1S/C32H34F4N6O3/c1-21-29(40-15-13-39(14-16-40)18-22-11-12-28(45-2)38-17-22)30(43)42(20-27(37)23-7-4-3-5-8-23)31(44)41(21)19-24-25(32(34,35)36)9-6-10-26(24)33/h3-12,17,27H,13-16,18-20,37H2,1-2H3/t27-/m1/s1
InChIKeyMSLFBDVTEMLMSE-HHHXNRCGSA-N
MW626.66 g/mol
LogP3.95
Rot. Bonds9

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

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144160) has the molecular formula C32H34F4N6O3 and a molecular weight of 626.66 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
PubChem CID67144160
Molecular FormulaC32H34F4N6O3
Molecular Weight626.66 g/mol
Exact Mass626.26
IUPAC Name3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCOc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)CC2)cn1
InChIInChI=1S/C32H34F4N6O3/c1-21-29(40-15-13-39(14-16-40)18-22-11-12-28(45-2)38-17-22)30(43)42(20-27(37)23-7-4-3-5-8-23)31(44)41(21)19-24-25(32(34,35)36)9-6-10-26(24)33/h3-12,17,27H,13-16,18-20,37H2,1-2H3/t27-/m1/s1
InChIKeyMSLFBDVTEMLMSE-HHHXNRCGSA-N
XLogP3.95
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 53.95
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]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67144160) is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is COc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)CC2)cn1.
What is the InChIKey of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is MSLFBDVTEMLMSE-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H34F4N6O3/c1-21-29(40-15-13-39(14-16-40)18-22-11-12-28(45-2)38-17-22)30(43)42(20-27(37)23-7-4-3-5-8-23)31(44)41(21)19-24-25(32(34,35)36)9-6-10-26(24)33/h3-12,17,27H,13-16,18-20,37H2,1-2H3/t27-/m1/s1.
What are the key properties of 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 626.66 g/mol, XLogP of 3.95, 9 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]-5-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).