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

C27H25F2N3O2S — CID 11179420

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione
SMILESCSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25F2N3O2S/c1-17-25(19-11-13-20(35-2)14-12-19)26(33)32(16-24(30)18-7-4-3-5-8-18)27(34)31(17)15-21-22(28)9-6-10-23(21)29/h3-14,24H,15-16,30H2,1-2H3/t24-/m0/s1
InChIKeySFKSQGMDOMSIRP-DEOSSOPVSA-N
MW493.58 g/mol
LogP4.73
Rot. Bonds7

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione (PubChem CID 11179420) has the molecular formula C27H25F2N3O2S and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione
PubChem CID11179420
Molecular FormulaC27H25F2N3O2S
Molecular Weight493.58 g/mol
Exact Mass493.16
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione
SMILESCSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H25F2N3O2S/c1-17-25(19-11-13-20(35-2)14-12-19)26(33)32(16-24(30)18-7-4-3-5-8-18)27(34)31(17)15-21-22(28)9-6-10-23(21)29/h3-14,24H,15-16,30H2,1-2H3/t24-/m0/s1
InChIKeySFKSQGMDOMSIRP-DEOSSOPVSA-N
XLogP4.73
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.73
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]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione (CID 11179420) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione is CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione?
The InChIKey is SFKSQGMDOMSIRP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25F2N3O2S/c1-17-25(19-11-13-20(35-2)14-12-19)26(33)32(16-24(30)18-7-4-3-5-8-18)27(34)31(17)15-21-22(28)9-6-10-23(21)29/h3-14,24H,15-16,30H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione has a molecular weight of 493.58 g/mol, XLogP of 4.73, 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]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(4-methylsulfanylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11179420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).