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

C14H22N8S2 — CID 13285556

IUPAC2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C14H22N8S2/c15-9-7-10(16)20-13(19-9)23-5-3-1-2-4-6-24-14-21-11(17)8-12(18)22-14/h7-8H,1-6H2,(H4,15,16,19,20)(H4,17,18,21,22)
InChIKeyYNLRQISPELDUTM-UHFFFAOYSA-N
MW366.52 g/mol
LogP2.04
Rot. Bonds9

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

2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 13285556) has the molecular formula C14H22N8S2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine
PubChem CID13285556
Molecular FormulaC14H22N8S2
Molecular Weight366.52 g/mol
Exact Mass366.14
IUPAC Name2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C14H22N8S2/c15-9-7-10(16)20-13(19-9)23-5-3-1-2-4-6-24-14-21-11(17)8-12(18)22-14/h7-8H,1-6H2,(H4,15,16,19,20)(H4,17,18,21,22)
InChIKeyYNLRQISPELDUTM-UHFFFAOYSA-N
XLogP2.04
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 52.04
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-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine (CID 13285556) is 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCCCCCSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is YNLRQISPELDUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8S2/c15-9-7-10(16)20-13(19-9)23-5-3-1-2-4-6-24-14-21-11(17)8-12(18)22-14/h7-8H,1-6H2,(H4,15,16,19,20)(H4,17,18,21,22).
What are the key properties of 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine?
2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 366.52 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 13285556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).