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

C30H31F4N5O3 — CID 53239615

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccco3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N5O3/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-/m0/s1
InChIKeyBNGQIWZMPPPFLL-SANMLTNESA-N
MW585.60 g/mol
LogP4.14
Rot. Bonds8

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

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 53239615) has the molecular formula C30H31F4N5O3 and a molecular weight of 585.60 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
PubChem CID53239615
Molecular FormulaC30H31F4N5O3
Molecular Weight585.60 g/mol
Exact Mass585.24
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccco3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C30H31F4N5O3/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-/m0/s1
InChIKeyBNGQIWZMPPPFLL-SANMLTNESA-N
XLogP4.14
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 54.14
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]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 53239615) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccco3)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]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is BNGQIWZMPPPFLL-SANMLTNESA-N. The full InChI is InChI=1S/C30H31F4N5O3/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-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 585.60 g/mol, XLogP of 4.14, 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]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53239615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).