2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine

C16H20N8S — CID 90667243

IUPAC2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCNc1ccnc(N)n1)NCCSc1ccccc1
InChIInChI=1S/C16H20N8S/c17-12-23-16(22-10-11-25-13-4-2-1-3-5-13)21-9-8-19-14-6-7-20-15(18)24-14/h1-7H,8-11H2,(H2,21,22,23)(H3,18,19,20,24)
InChIKeyMPRLYBPYXQODHA-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.28
Rot. Bonds8

About 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine

2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 90667243) has the molecular formula C16H20N8S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
PubChem CID90667243
Molecular FormulaC16H20N8S
Molecular Weight356.46 g/mol
Exact Mass356.15
IUPAC Name2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
SMILESN#CN/C(=N\CCNc1ccnc(N)n1)NCCSc1ccccc1
InChIInChI=1S/C16H20N8S/c17-12-23-16(22-10-11-25-13-4-2-1-3-5-13)21-9-8-19-14-6-7-20-15(18)24-14/h1-7H,8-11H2,(H2,21,22,23)(H3,18,19,20,24)
InChIKeyMPRLYBPYXQODHA-UHFFFAOYSA-N
XLogP1.28
TPSA124.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine (CID 90667243) is 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is N#CN/C(=N\CCNc1ccnc(N)n1)NCCSc1ccccc1.
What is the InChIKey of 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is MPRLYBPYXQODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8S/c17-12-23-16(22-10-11-25-13-4-2-1-3-5-13)21-9-8-19-14-6-7-20-15(18)24-14/h1-7H,8-11H2,(H2,21,22,23)(H3,18,19,20,24).
What are the key properties of 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine?
2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 356.46 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 90667243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).