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

C20H16N6S2 — CID 91059904

IUPAC4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C20H16N6S2/c1-3-15(13-21-7-1)17-5-9-23-19(25-17)27-11-12-28-20-24-10-6-18(26-20)16-4-2-8-22-14-16/h1-10,13-14H,11-12H2
InChIKeyLOVJOTGZILGJNP-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.28
Rot. Bonds7

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

4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine (PubChem CID 91059904) has the molecular formula C20H16N6S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine
PubChem CID91059904
Molecular FormulaC20H16N6S2
Molecular Weight404.52 g/mol
Exact Mass404.09
IUPAC Name4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C20H16N6S2/c1-3-15(13-21-7-1)17-5-9-23-19(25-17)27-11-12-28-20-24-10-6-18(26-20)16-4-2-8-22-14-16/h1-10,13-14H,11-12H2
InChIKeyLOVJOTGZILGJNP-UHFFFAOYSA-N
XLogP4.28
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.28
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-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine (CID 91059904) is 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine is c1cncc(-c2ccnc(SCCSc3nccc(-c4cccnc4)n3)n2)c1.
What is the InChIKey of 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine?
The InChIKey is LOVJOTGZILGJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6S2/c1-3-15(13-21-7-1)17-5-9-23-19(25-17)27-11-12-28-20-24-10-6-18(26-20)16-4-2-8-22-14-16/h1-10,13-14H,11-12H2.
What are the key properties of 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine?
4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine has a molecular weight of 404.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-[2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylethylsulfanyl]pyrimidine is sourced from PubChem (CID 91059904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).