3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione

C31H33F2N5O2 — CID 53238728

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C31H33F2N5O2/c1-22-29(36-17-15-35(16-18-36)19-23-9-4-2-5-10-23)30(39)38(21-28(34)24-11-6-3-7-12-24)31(40)37(22)20-25-26(32)13-8-14-27(25)33/h2-14,28H,15-21,34H2,1H3/t28-/m0/s1
InChIKeyGGEGFNOGFXZDTJ-NDEPHWFRSA-N
MW545.63 g/mol
LogP3.67
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 53238728) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID53238728
Molecular FormulaC31H33F2N5O2
Molecular Weight545.63 g/mol
Exact Mass545.26
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C31H33F2N5O2/c1-22-29(36-17-15-35(16-18-36)19-23-9-4-2-5-10-23)30(39)38(21-28(34)24-11-6-3-7-12-24)31(40)37(22)20-25-26(32)13-8-14-27(25)33/h2-14,28H,15-21,34H2,1H3/t28-/m0/s1
InChIKeyGGEGFNOGFXZDTJ-NDEPHWFRSA-N
XLogP3.67
TPSA76.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10257948
3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
CID 67143509
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67143518
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
CID 67143710
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 67143755
5-[4-[(3-acetylphenyl)methyl]piperazin-1-yl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 67143780
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 87285473
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 87285554
6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2344558
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-phenyl)-6-methyl-1-(2-methyl-benzyl)-1H-pyrimidine-2,4-dione
CID 11272935
(R)-1-(2,6-difluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
CID 11374717

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 53238728) is 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is Cc1c(N2CCN(Cc3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is GGEGFNOGFXZDTJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-22-29(36-17-15-35(16-18-36)19-23-9-4-2-5-10-23)30(39)38(21-28(34)24-11-6-3-7-12-24)31(40)37(22)20-25-26(32)13-8-14-27(25)33/h2-14,28H,15-21,34H2,1H3/t28-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 545.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(4-benzylpiperazin-1-yl)-1-[(2,6-difluorophenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53238728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).