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

C25H23F2N3O2S — CID 10027591

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)s1
InChIInChI=1S/C25H23F2N3O2S/c1-15-11-12-22(33-15)23-16(2)29(13-18-19(26)9-6-10-20(18)27)25(32)30(24(23)31)14-21(28)17-7-4-3-5-8-17/h3-12,21H,13-14,28H2,1-2H3/t21-/m0/s1
InChIKeyZQSYMZAURGWTGA-NRFANRHFSA-N
MW467.54 g/mol
LogP4.38
Rot. Bonds6

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione (PubChem CID 10027591) has the molecular formula C25H23F2N3O2S and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione
PubChem CID10027591
Molecular FormulaC25H23F2N3O2S
Molecular Weight467.54 g/mol
Exact Mass467.15
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione
SMILESCc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)s1
InChIInChI=1S/C25H23F2N3O2S/c1-15-11-12-22(33-15)23-16(2)29(13-18-19(26)9-6-10-20(18)27)25(32)30(24(23)31)14-21(28)17-7-4-3-5-8-17/h3-12,21H,13-14,28H2,1-2H3/t21-/m0/s1
InChIKeyZQSYMZAURGWTGA-NRFANRHFSA-N
XLogP4.38
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.38
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-(5-methylthiophen-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione (CID 10027591) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione is Cc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)s1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione?
The InChIKey is ZQSYMZAURGWTGA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F2N3O2S/c1-15-11-12-22(33-15)23-16(2)29(13-18-19(26)9-6-10-20(18)27)25(32)30(24(23)31)14-21(28)17-7-4-3-5-8-17/h3-12,21H,13-14,28H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-(5-methylthiophen-2-yl)pyrimidine-2,4-dione has a molecular weight of 467.54 g/mol, XLogP of 4.38, 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-(5-methylthiophen-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 10027591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).