3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione

C21H23N3O4S — CID 4123575

IUPAC3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCc2ccccc2)n(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C21H23N3O4S/c1-23-20(25)14-19(22-13-12-16-6-4-3-5-7-16)24(21(23)26)15-17-8-10-18(11-9-17)29(2,27)28/h3-11,14,22H,12-13,15H2,1-2H3
InChIKeyJLURELJDTVTHHW-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.65
Rot. Bonds7

About 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione

3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione (PubChem CID 4123575) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione
PubChem CID4123575
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCc2ccccc2)n(Cc2ccc(S(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C21H23N3O4S/c1-23-20(25)14-19(22-13-12-16-6-4-3-5-7-16)24(21(23)26)15-17-8-10-18(11-9-17)29(2,27)28/h3-11,14,22H,12-13,15H2,1-2H3
InChIKeyJLURELJDTVTHHW-UHFFFAOYSA-N
XLogP1.65
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione (CID 4123575) is 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione is Cn1c(=O)cc(NCCc2ccccc2)n(Cc2ccc(S(C)(=O)=O)cc2)c1=O.
What is the InChIKey of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione?
The InChIKey is JLURELJDTVTHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23-20(25)14-19(22-13-12-16-6-4-3-5-7-16)24(21(23)26)15-17-8-10-18(11-9-17)29(2,27)28/h3-11,14,22H,12-13,15H2,1-2H3.
What are the key properties of 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione?
3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione has a molecular weight of 413.50 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(4-methylsulfonylphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 4123575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).