4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine

C21H18N6S2 — CID 90714866

IUPAC4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
SMILESc1cc(-c2ccnc(SCCCSc3nccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/C21H18N6S2/c1(14-28-20-24-12-6-18(26-20)16-2-8-22-9-3-16)15-29-21-25-13-7-19(27-21)17-4-10-23-11-5-17/h2-13H,1,14-15H2
InChIKeyBEPDABRYHYGLIH-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.67
Rot. Bonds8

About 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine

4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine (PubChem CID 90714866) has the molecular formula C21H18N6S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
PubChem CID90714866
Molecular FormulaC21H18N6S2
Molecular Weight418.55 g/mol
Exact Mass418.10
IUPAC Name4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
SMILESc1cc(-c2ccnc(SCCCSc3nccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/C21H18N6S2/c1(14-28-20-24-12-6-18(26-20)16-2-8-22-9-3-16)15-29-21-25-13-7-19(27-21)17-4-10-23-11-5-17/h2-13H,1,14-15H2
InChIKeyBEPDABRYHYGLIH-UHFFFAOYSA-N
XLogP4.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine (CID 90714866) is 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine is c1cc(-c2ccnc(SCCCSc3nccc(-c4ccncc4)n3)n2)ccn1.
What is the InChIKey of 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The InChIKey is BEPDABRYHYGLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S2/c1(14-28-20-24-12-6-18(26-20)16-2-8-22-9-3-16)15-29-21-25-13-7-19(27-21)17-4-10-23-11-5-17/h2-13H,1,14-15H2.
What are the key properties of 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine has a molecular weight of 418.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-2-[3-(4-pyridin-4-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine is sourced from PubChem (CID 90714866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).