3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione

C27H23F4N3O2S — CID 11319703

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C27H23F4N3O2S/c1-17-24(20-12-6-7-13-21(20)28)25(35)34(16-22(32)18-9-3-2-4-10-18)26(36)33(17)15-19-11-5-8-14-23(19)37-27(29,30)31/h2-14,22H,15-16,32H2,1H3/t22-/m0/s1
InChIKeyUWMGDPVBUXESEM-QFIPXVFZSA-N
MW529.56 g/mol
LogP5.48
Rot. Bonds7

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

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 11319703) has the molecular formula C27H23F4N3O2S and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID11319703
Molecular FormulaC27H23F4N3O2S
Molecular Weight529.56 g/mol
Exact Mass529.14
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1SC(F)(F)F
InChIInChI=1S/C27H23F4N3O2S/c1-17-24(20-12-6-7-13-21(20)28)25(35)34(16-22(32)18-9-3-2-4-10-18)26(36)33(17)15-19-11-5-8-14-23(19)37-27(29,30)31/h2-14,22H,15-16,32H2,1H3/t22-/m0/s1
InChIKeyUWMGDPVBUXESEM-QFIPXVFZSA-N
XLogP5.48
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione (CID 11319703) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is UWMGDPVBUXESEM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23F4N3O2S/c1-17-24(20-12-6-7-13-21(20)28)25(35)34(16-22(32)18-9-3-2-4-10-18)26(36)33(17)15-19-11-5-8-14-23(19)37-27(29,30)31/h2-14,22H,15-16,32H2,1H3/t22-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 529.56 g/mol, XLogP of 5.48, 7 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]-5-(2-fluorophenyl)-6-methyl-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11319703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).