3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione

C28H27F2N3O5S — CID 11364940

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C28H27F2N3O5S/c1-17-25(19-11-7-13-23(38-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)39(3,36)37/h4-14,22H,15-16,31H2,1-3H3/t22-/m0/s1
InChIKeyDOXGBRWEFUKQOW-QFIPXVFZSA-N
MW555.60 g/mol
LogP3.42
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 11364940) has the molecular formula C28H27F2N3O5S and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione
PubChem CID11364940
Molecular FormulaC28H27F2N3O5S
Molecular Weight555.60 g/mol
Exact Mass555.16
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C28H27F2N3O5S/c1-17-25(19-11-7-13-23(38-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)39(3,36)37/h4-14,22H,15-16,31H2,1-3H3/t22-/m0/s1
InChIKeyDOXGBRWEFUKQOW-QFIPXVFZSA-N
XLogP3.42
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.42
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]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione (CID 11364940) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3S(C)(=O)=O)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is DOXGBRWEFUKQOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27F2N3O5S/c1-17-25(19-11-7-13-23(38-2)26(19)30)27(34)33(16-22(31)18-9-5-4-6-10-18)28(35)32(17)15-20-21(29)12-8-14-24(20)39(3,36)37/h4-14,22H,15-16,31H2,1-3H3/t22-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 555.60 g/mol, XLogP of 3.42, 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]-5-(2-fluoro-3-methoxyphenyl)-1-[(2-fluoro-6-methylsulfonylphenyl)methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11364940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).