4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine

C22H24N2O2S2 — CID 10884143

IUPAC4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine
SMILESCOCCSc1ccc(-c2cc(-c3ccc(SCCOC)cc3)ncn2)cc1
InChIInChI=1S/C22H24N2O2S2/c1-25-11-13-27-19-7-3-17(4-8-19)21-15-22(24-16-23-21)18-5-9-20(10-6-18)28-14-12-26-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUXIYEZHFRTWBRL-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.29
Rot. Bonds10

About 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine

4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine (PubChem CID 10884143) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine
PubChem CID10884143
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine
SMILESCOCCSc1ccc(-c2cc(-c3ccc(SCCOC)cc3)ncn2)cc1
InChIInChI=1S/C22H24N2O2S2/c1-25-11-13-27-19-7-3-17(4-8-19)21-15-22(24-16-23-21)18-5-9-20(10-6-18)28-14-12-26-2/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUXIYEZHFRTWBRL-UHFFFAOYSA-N
XLogP5.29
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine?
The IUPAC name of 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine (CID 10884143) is 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine.
What is the SMILES notation for 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine?
The canonical SMILES for 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine is COCCSc1ccc(-c2cc(-c3ccc(SCCOC)cc3)ncn2)cc1.
What is the InChIKey of 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine?
The InChIKey is UXIYEZHFRTWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c1-25-11-13-27-19-7-3-17(4-8-19)21-15-22(24-16-23-21)18-5-9-20(10-6-18)28-14-12-26-2/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine?
4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine has a molecular weight of 412.58 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-(2-methoxyethylsulfanyl)phenyl]pyrimidine is sourced from PubChem (CID 10884143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).