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

C26H20ClF4N3O2 — CID 21018389

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C26H20ClF4N3O2/c27-21-11-5-4-9-17(21)18-13-33(14-19-20(26(29,30)31)10-6-12-22(19)28)25(36)34(24(18)35)15-23(32)16-7-2-1-3-8-16/h1-13,23H,14-15,32H2/t23-/m0/s1
InChIKeyQNIZBEIHYCQTEQ-QHCPKHFHSA-N
MW517.91 g/mol
LogP5.24
Rot. Bonds6

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 21018389) has the molecular formula C26H20ClF4N3O2 and a molecular weight of 517.91 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID21018389
Molecular FormulaC26H20ClF4N3O2
Molecular Weight517.91 g/mol
Exact Mass517.12
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIInChI=1S/C26H20ClF4N3O2/c27-21-11-5-4-9-17(21)18-13-33(14-19-20(26(29,30)31)10-6-12-22(19)28)25(36)34(24(18)35)15-23(32)16-7-2-1-3-8-16/h1-13,23H,14-15,32H2/t23-/m0/s1
InChIKeyQNIZBEIHYCQTEQ-QHCPKHFHSA-N
XLogP5.24
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-1-(2-chloro-6-fluorobenzyl)-3-(2-amino-2-phenylethyl)-5-(2-fluorophenyl)-6-methylpyrimidine-2,4(1H,3H)-dione
CID 10345138
3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 11456136
3-[(2R)-2-amino-2-phenylethyl]-1-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-6-methylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 11261692
3-((R)-2-Amino-2-phenyl-ethyl)-1-(2-chloro-benzyl)-5-(2-fluoro-phenyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11261693
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)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(2-chlorophenyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethylamino)butanoic acid
CID 11467552
6-(2-Amino-2-phenyl-ethyl)-8-(2-chloro-phenyl)-3-(2-fluoro-phenyl)-2,3-dihydro-thiazolo[3,2-c]pyrimidine-5,7-dione
CID 22716607
2-(4-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]-[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 71455516
1-(2-Chloro-benzyl)-3-[4-(4-fluoro-phenyl)-2-methyl-1-oxo-1,2-dihydro-isoquinolin-3-yl]-1-methyl-urea
CID 10253192
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-chloro-phenyl)-1-(2,6-difluoro-benzyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 11168311
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-chloro-4-trifluoromethyl-phenyl)-1-(2-fluoro-6-trifluoromethyl-benzyl)-1H-pyrimidine-2,4-dione
CID 11238637
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-phenyl)-6-methyl-1-(2-trifluoromethyl-benzyl)-1H-pyrimidine-2,4-dione
CID 11444886

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 21018389) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is N[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is QNIZBEIHYCQTEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20ClF4N3O2/c27-21-11-5-4-9-17(21)18-13-33(14-19-20(26(29,30)31)10-6-12-22(19)28)25(36)34(24(18)35)15-23(32)16-7-2-1-3-8-16/h1-13,23H,14-15,32H2/t23-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 517.91 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-chlorophenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 21018389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).