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

C30H31F4N5O2S — CID 67143506

IUPAC3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccs3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N5O2S/c1-20-27(37-14-12-36(13-15-37)17-22-9-6-16-42-22)28(40)39(19-26(35)21-7-3-2-4-8-21)29(41)38(20)18-23-24(30(32,33)34)10-5-11-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/m1/s1
InChIKeyANZWKYUNWQBDGH-AREMUKBSSA-N
MW601.67 g/mol
LogP4.61
Rot. Bonds8

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

3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143506) has the molecular formula C30H31F4N5O2S and a molecular weight of 601.67 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67143506
Molecular FormulaC30H31F4N5O2S
Molecular Weight601.67 g/mol
Exact Mass601.21
IUPAC Name3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccs3)CC2)c(=O)n(C[C@@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N5O2S/c1-20-27(37-14-12-36(13-15-37)17-22-9-6-16-42-22)28(40)39(19-26(35)21-7-3-2-4-8-21)29(41)38(20)18-23-24(30(32,33)34)10-5-11-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/m1/s1
InChIKeyANZWKYUNWQBDGH-AREMUKBSSA-N
XLogP4.61
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 67143506) is 3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccs3)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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is ANZWKYUNWQBDGH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31F4N5O2S/c1-20-27(37-14-12-36(13-15-37)17-22-9-6-16-42-22)28(40)39(19-26(35)21-7-3-2-4-8-21)29(41)38(20)18-23-24(30(32,33)34)10-5-11-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2S)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 601.67 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).