2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine

C13H20N8S2 — CID 13285555

IUPAC2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C13H20N8S2/c14-8-6-9(15)19-12(18-8)22-4-2-1-3-5-23-13-20-10(16)7-11(17)21-13/h6-7H,1-5H2,(H4,14,15,18,19)(H4,16,17,20,21)
InChIKeyUQJUROFUULACEO-UHFFFAOYSA-N
MW352.49 g/mol
LogP1.65
Rot. Bonds8

About 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine

2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 13285555) has the molecular formula C13H20N8S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
PubChem CID13285555
Molecular FormulaC13H20N8S2
Molecular Weight352.49 g/mol
Exact Mass352.13
IUPAC Name2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C13H20N8S2/c14-8-6-9(15)19-12(18-8)22-4-2-1-3-5-23-13-20-10(16)7-11(17)21-13/h6-7H,1-5H2,(H4,14,15,18,19)(H4,16,17,20,21)
InChIKeyUQJUROFUULACEO-UHFFFAOYSA-N
XLogP1.65
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.65
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-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine (CID 13285555) is 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCCCCSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is UQJUROFUULACEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N8S2/c14-8-6-9(15)19-12(18-8)22-4-2-1-3-5-23-13-20-10(16)7-11(17)21-13/h6-7H,1-5H2,(H4,14,15,18,19)(H4,16,17,20,21).
What are the key properties of 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine?
2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 352.49 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 13285555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).