6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione

C22H24N2O3S — CID 15957709

IUPAC6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2cccc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N2O3S/c1-5-19-20(25)23-22(26)24(13-16-7-6-8-17(12-16)27-4)21(19)28-18-10-14(2)9-15(3)11-18/h6-12H,5,13H2,1-4H3,(H,23,25,26)
InChIKeyYSKLFKITMGWDGJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.92
Rot. Bonds6

About 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione

6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 15957709) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID15957709
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2cccc(OC)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N2O3S/c1-5-19-20(25)23-22(26)24(13-16-7-6-8-17(12-16)27-4)21(19)28-18-10-14(2)9-15(3)11-18/h6-12H,5,13H2,1-4H3,(H,23,25,26)
InChIKeyYSKLFKITMGWDGJ-UHFFFAOYSA-N
XLogP3.92
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 15957709) is 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione is CCc1c(Sc2cc(C)cc(C)c2)n(Cc2cccc(OC)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is YSKLFKITMGWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-5-19-20(25)23-22(26)24(13-16-7-6-8-17(12-16)27-4)21(19)28-18-10-14(2)9-15(3)11-18/h6-12H,5,13H2,1-4H3,(H,23,25,26).
What are the key properties of 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione?
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 396.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 15957709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).