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

C21H18N6S2 — CID 101466259

IUPAC4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCCCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C21H18N6S2/c1-4-16(14-22-8-1)18-6-10-24-20(26-18)28-12-3-13-29-21-25-11-7-19(27-21)17-5-2-9-23-15-17/h1-2,4-11,14-15H,3,12-13H2
InChIKeyVRJPUPPSGHMLOV-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.67
Rot. Bonds8

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

4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine (PubChem CID 101466259) has the molecular formula C21H18N6S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine.

Molecular Properties

Compound Name4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
PubChem CID101466259
Molecular FormulaC21H18N6S2
Molecular Weight418.55 g/mol
Exact Mass418.10
IUPAC Name4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine
SMILESc1cncc(-c2ccnc(SCCCSc3nccc(-c4cccnc4)n3)n2)c1
InChIInChI=1S/C21H18N6S2/c1-4-16(14-22-8-1)18-6-10-24-20(26-18)28-12-3-13-29-21-25-11-7-19(27-21)17-5-2-9-23-15-17/h1-2,4-11,14-15H,3,12-13H2
InChIKeyVRJPUPPSGHMLOV-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-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The IUPAC name of 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine (CID 101466259) is 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine.
What is the SMILES notation for 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The canonical SMILES for 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine is c1cncc(-c2ccnc(SCCCSc3nccc(-c4cccnc4)n3)n2)c1.
What is the InChIKey of 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
The InChIKey is VRJPUPPSGHMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S2/c1-4-16(14-22-8-1)18-6-10-24-20(26-18)28-12-3-13-29-21-25-11-7-19(27-21)17-5-2-9-23-15-17/h1-2,4-11,14-15H,3,12-13H2.
What are the key properties of 4-pyridin-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine?
4-pyridin-3-yl-2-[3-(4-pyridin-3-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-3-yl-2-[3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine is sourced from PubChem (CID 101466259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).