2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

C22H23N3O2S2 — CID 45499121

IUPAC2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-15-8-16(2)10-18(9-15)27-21-11-22(25-14-24-21)29-13-20(26)23-12-17-4-6-19(28-3)7-5-17/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyHORAIJIAENEUMN-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.02
Rot. Bonds8

About 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 45499121) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID45499121
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)cc1
InChIInChI=1S/C22H23N3O2S2/c1-15-8-16(2)10-18(9-15)27-21-11-22(25-14-24-21)29-13-20(26)23-12-17-4-6-19(28-3)7-5-17/h4-11,14H,12-13H2,1-3H3,(H,23,26)
InChIKeyHORAIJIAENEUMN-UHFFFAOYSA-N
XLogP5.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 45499121) is 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)cc1.
What is the InChIKey of 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is HORAIJIAENEUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-15-8-16(2)10-18(9-15)27-21-11-22(25-14-24-21)29-13-20(26)23-12-17-4-6-19(28-3)7-5-17/h4-11,14H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 425.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 45499121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).