3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione

C25H28F2N4O2 — CID 67144367

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione
SMILESCc1c(N2CCCCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-17-23(29-13-6-3-7-14-29)24(32)31(16-22(28)18-9-4-2-5-10-18)25(33)30(17)15-19-20(26)11-8-12-21(19)27/h2,4-5,8-12,22H,3,6-7,13-16,28H2,1H3/t22-/m0/s1
InChIKeyMXRPMUUAHLWKDS-QFIPXVFZSA-N
MW454.52 g/mol
LogP3.34
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione (PubChem CID 67144367) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione
PubChem CID67144367
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione
SMILESCc1c(N2CCCCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C25H28F2N4O2/c1-17-23(29-13-6-3-7-14-29)24(32)31(16-22(28)18-9-4-2-5-10-18)25(33)30(17)15-19-20(26)11-8-12-21(19)27/h2,4-5,8-12,22H,3,6-7,13-16,28H2,1H3/t22-/m0/s1
InChIKeyMXRPMUUAHLWKDS-QFIPXVFZSA-N
XLogP3.34
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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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
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
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6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione (CID 67144367) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione is Cc1c(N2CCCCC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione?
The InChIKey is MXRPMUUAHLWKDS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-17-23(29-13-6-3-7-14-29)24(32)31(16-22(28)18-9-4-2-5-10-18)25(33)30(17)15-19-20(26)11-8-12-21(19)27/h2,4-5,8-12,22H,3,6-7,13-16,28H2,1H3/t22-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione has a molecular weight of 454.52 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-piperidin-1-ylpyrimidine-2,4-dione is sourced from PubChem (CID 67144367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).