2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine

C11H16N8S2 — CID 2189313

IUPAC2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N8S2/c12-6-4-7(13)17-10(16-6)20-2-1-3-21-11-18-8(14)5-9(15)19-11/h4-5H,1-3H2,(H4,12,13,16,17)(H4,14,15,18,19)
InChIKeyXXMBOCLOWCXOGG-UHFFFAOYSA-N
MW324.44 g/mol
LogP0.87
Rot. Bonds6

About 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine

2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 2189313) has the molecular formula C11H16N8S2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine
PubChem CID2189313
Molecular FormulaC11H16N8S2
Molecular Weight324.44 g/mol
Exact Mass324.09
IUPAC Name2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C11H16N8S2/c12-6-4-7(13)17-10(16-6)20-2-1-3-21-11-18-8(14)5-9(15)19-11/h4-5H,1-3H2,(H4,12,13,16,17)(H4,14,15,18,19)
InChIKeyXXMBOCLOWCXOGG-UHFFFAOYSA-N
XLogP0.87
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine (CID 2189313) is 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCCSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is XXMBOCLOWCXOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N8S2/c12-6-4-7(13)17-10(16-6)20-2-1-3-21-11-18-8(14)5-9(15)19-11/h4-5H,1-3H2,(H4,12,13,16,17)(H4,14,15,18,19).
What are the key properties of 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine?
2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 324.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diaminopyrimidin-2-yl)sulfanylpropylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 2189313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).