2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine

C8H14ClN5S2 — CID 59815909

IUPAC2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine
SMILES[2H]Nc1nc(SCCN)nc(SCCN)c1Cl
InChIInChI=1S/C8H14ClN5S2/c9-5-6(12)13-8(16-4-2-11)14-7(5)15-3-1-10/h1-4,10-11H2,(H2,12,13,14)/i/hD
InChIKeyOCBYHRNRKZDINX-DYCDLGHISA-N
MW280.83 g/mol
LogP0.81
Rot. Bonds7

About 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine

2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine (PubChem CID 59815909) has the molecular formula C8H14ClN5S2 and a molecular weight of 280.83 g/mol. Its IUPAC name is 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine.

Molecular Properties

Compound Name2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine
PubChem CID59815909
Molecular FormulaC8H14ClN5S2
Molecular Weight280.83 g/mol
Exact Mass280.04
IUPAC Name2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine
SMILES[2H]Nc1nc(SCCN)nc(SCCN)c1Cl
InChIInChI=1S/C8H14ClN5S2/c9-5-6(12)13-8(16-4-2-11)14-7(5)15-3-1-10/h1-4,10-11H2,(H2,12,13,14)/i/hD
InChIKeyOCBYHRNRKZDINX-DYCDLGHISA-N
XLogP0.81
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.83
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine?
The IUPAC name of 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine (CID 59815909) is 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine.
What is the SMILES notation for 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine?
The canonical SMILES for 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine is [2H]Nc1nc(SCCN)nc(SCCN)c1Cl.
What is the InChIKey of 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine?
The InChIKey is OCBYHRNRKZDINX-DYCDLGHISA-N. The full InChI is InChI=1S/C8H14ClN5S2/c9-5-6(12)13-8(16-4-2-11)14-7(5)15-3-1-10/h1-4,10-11H2,(H2,12,13,14)/i/hD.
What are the key properties of 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine?
2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine has a molecular weight of 280.83 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-aminoethylsulfanyl)-5-chloro-N-deuteriopyrimidin-4-amine is sourced from PubChem (CID 59815909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).