6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione

C20H20N2O5S — CID 135950386

IUPAC6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2cnc(=S)[nH]c2-c2c(O)cc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H20N2O5S/c1-24-12-7-5-11(6-8-12)13-10-21-20(28)22-17(13)16-14(23)9-15(25-2)18(26-3)19(16)27-4/h5-10,23H,1-4H3,(H,21,22,28)
InChIKeyJICDJBPRDZVOLW-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.21
Rot. Bonds6

About 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione

6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione (PubChem CID 135950386) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione
PubChem CID135950386
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione
SMILESCOc1ccc(-c2cnc(=S)[nH]c2-c2c(O)cc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C20H20N2O5S/c1-24-12-7-5-11(6-8-12)13-10-21-20(28)22-17(13)16-14(23)9-15(25-2)18(26-3)19(16)27-4/h5-10,23H,1-4H3,(H,21,22,28)
InChIKeyJICDJBPRDZVOLW-UHFFFAOYSA-N
XLogP4.21
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione (CID 135950386) is 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione is COc1ccc(-c2cnc(=S)[nH]c2-c2c(O)cc(OC)c(OC)c2OC)cc1.
What is the InChIKey of 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
The InChIKey is JICDJBPRDZVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-24-12-7-5-11(6-8-12)13-10-21-20(28)22-17(13)16-14(23)9-15(25-2)18(26-3)19(16)27-4/h5-10,23H,1-4H3,(H,21,22,28).
What are the key properties of 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione?
6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione has a molecular weight of 400.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 135950386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).