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

C30H31F4N7O2 — CID 67142907

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cnccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N7O2/c1-20-27(39-14-12-38(13-15-39)17-22-16-36-10-11-37-22)28(42)41(19-26(35)21-6-3-2-4-7-21)29(43)40(20)18-23-24(30(32,33)34)8-5-9-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/m0/s1
InChIKeyOSDZSMPBICHFGX-SANMLTNESA-N
MW597.62 g/mol
LogP3.34
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67142907) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67142907
Molecular FormulaC30H31F4N7O2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cnccn3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N7O2/c1-20-27(39-14-12-38(13-15-39)17-22-16-36-10-11-37-22)28(42)41(19-26(35)21-6-3-2-4-7-21)29(43)40(20)18-23-24(30(32,33)34)8-5-9-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/m0/s1
InChIKeyOSDZSMPBICHFGX-SANMLTNESA-N
XLogP3.34
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione (CID 67142907) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cnccn3)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]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is OSDZSMPBICHFGX-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-20-27(39-14-12-38(13-15-39)17-22-16-36-10-11-37-22)28(42)41(19-26(35)21-6-3-2-4-7-21)29(43)40(20)18-23-24(30(32,33)34)8-5-9-25(23)31/h2-11,16,26H,12-15,17-19,35H2,1H3/t26-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 597.62 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-(pyrazin-2-ylmethyl)piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67142907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).