3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione

C16H20N2O2S — CID 11623649

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
SMILESCSCCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C16H20N2O2S/c1-12-8-13(2)10-14(9-12)11-18-15(19)4-5-17(16(18)20)6-7-21-3/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyWTUDVEFHWJBFCF-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.04
Rot. Bonds5

About 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione

3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione (PubChem CID 11623649) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
PubChem CID11623649
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
SMILESCSCCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O
InChIInChI=1S/C16H20N2O2S/c1-12-8-13(2)10-14(9-12)11-18-15(19)4-5-17(16(18)20)6-7-21-3/h4-5,8-10H,6-7,11H2,1-3H3
InChIKeyWTUDVEFHWJBFCF-UHFFFAOYSA-N
XLogP2.04
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione (CID 11623649) is 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione is CSCCn1ccc(=O)n(Cc2cc(C)cc(C)c2)c1=O.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione?
The InChIKey is WTUDVEFHWJBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12-8-13(2)10-14(9-12)11-18-15(19)4-5-17(16(18)20)6-7-21-3/h4-5,8-10H,6-7,11H2,1-3H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione?
3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione has a molecular weight of 304.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11623649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).