3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

C34H33F4N5O2S — CID 67143815

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc4ccsc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C34H33F4N5O2S/c1-22-30(41-16-14-40(15-17-41)19-25-10-5-9-24-13-18-46-31(24)25)32(44)43(21-29(39)23-7-3-2-4-8-23)33(45)42(22)20-26-27(34(36,37)38)11-6-12-28(26)35/h2-13,18,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
InChIKeyMTJAGKHXSGRZSK-LJAQVGFWSA-N
MW651.73 g/mol
LogP5.76
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 67143815) has the molecular formula C34H33F4N5O2S and a molecular weight of 651.73 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID67143815
Molecular FormulaC34H33F4N5O2S
Molecular Weight651.73 g/mol
Exact Mass651.23
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc4ccsc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C34H33F4N5O2S/c1-22-30(41-16-14-40(15-17-41)19-25-10-5-9-24-13-18-46-31(24)25)32(44)43(21-29(39)23-7-3-2-4-8-23)33(45)42(22)20-26-27(34(36,37)38)11-6-12-28(26)35/h2-13,18,29H,14-17,19-21,39H2,1H3/t29-/m0/s1
InChIKeyMTJAGKHXSGRZSK-LJAQVGFWSA-N
XLogP5.76
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione (CID 67143815) is 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc4ccsc34)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is MTJAGKHXSGRZSK-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33F4N5O2S/c1-22-30(41-16-14-40(15-17-41)19-25-10-5-9-24-13-18-46-31(24)25)32(44)43(21-29(39)23-7-3-2-4-8-23)33(45)42(22)20-26-27(34(36,37)38)11-6-12-28(26)35/h2-13,18,29H,14-17,19-21,39H2,1H3/t29-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 651.73 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-[4-(1-benzothiophen-7-ylmethyl)piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67143815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).