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

C12H18N8S2 — CID 2187682

IUPAC2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C12H18N8S2/c13-7-5-8(14)18-11(17-7)21-3-1-2-4-22-12-19-9(15)6-10(16)20-12/h5-6H,1-4H2,(H4,13,14,17,18)(H4,15,16,19,20)
InChIKeyPIMXWBXDJGYCAJ-UHFFFAOYSA-N
MW338.47 g/mol
LogP1.26
Rot. Bonds7

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

2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 2187682) has the molecular formula C12H18N8S2 and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine
PubChem CID2187682
Molecular FormulaC12H18N8S2
Molecular Weight338.47 g/mol
Exact Mass338.11
IUPAC Name2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCCSc2nc(N)cc(N)n2)n1
InChIInChI=1S/C12H18N8S2/c13-7-5-8(14)18-11(17-7)21-3-1-2-4-22-12-19-9(15)6-10(16)20-12/h5-6H,1-4H2,(H4,13,14,17,18)(H4,15,16,19,20)
InChIKeyPIMXWBXDJGYCAJ-UHFFFAOYSA-N
XLogP1.26
TPSA155.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.26
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-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine (CID 2187682) is 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCCCSc2nc(N)cc(N)n2)n1.
What is the InChIKey of 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is PIMXWBXDJGYCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8S2/c13-7-5-8(14)18-11(17-7)21-3-1-2-4-22-12-19-9(15)6-10(16)20-12/h5-6H,1-4H2,(H4,13,14,17,18)(H4,15,16,19,20).
What are the key properties of 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine?
2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 338.47 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,6-diaminopyrimidin-2-yl)sulfanylbutylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 2187682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).