3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C11H20N4O2S — CID 114171712

IUPAC3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCCOc1ncnc(NCCSCCCO)c1N
InChIInChI=1S/C11H20N4O2S/c1-2-17-11-9(12)10(14-8-15-11)13-4-7-18-6-3-5-16/h8,16H,2-7,12H2,1H3,(H,13,14,15)
InChIKeyHWZUTWMEHJWOHT-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.99
Rot. Bonds9

About 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 114171712) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID114171712
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCCOc1ncnc(NCCSCCCO)c1N
InChIInChI=1S/C11H20N4O2S/c1-2-17-11-9(12)10(14-8-15-11)13-4-7-18-6-3-5-16/h8,16H,2-7,12H2,1H3,(H,13,14,15)
InChIKeyHWZUTWMEHJWOHT-UHFFFAOYSA-N
XLogP0.99
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 114171712) is 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is CCOc1ncnc(NCCSCCCO)c1N.
What is the InChIKey of 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is HWZUTWMEHJWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-2-17-11-9(12)10(14-8-15-11)13-4-7-18-6-3-5-16/h8,16H,2-7,12H2,1H3,(H,13,14,15).
What are the key properties of 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 272.37 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-amino-6-ethoxypyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 114171712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).