3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C11H19FN4OS — CID 106311703

IUPAC3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C11H19FN4OS/c1-2-13-11-15-8-9(12)10(16-11)14-4-7-18-6-3-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyOHZFVDXWNUHEAK-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.58
Rot. Bonds9

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

3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311703) has the molecular formula C11H19FN4OS and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311703
Molecular FormulaC11H19FN4OS
Molecular Weight274.36 g/mol
Exact Mass274.13
IUPAC Name3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C11H19FN4OS/c1-2-13-11-15-8-9(12)10(16-11)14-4-7-18-6-3-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyOHZFVDXWNUHEAK-UHFFFAOYSA-N
XLogP1.58
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311703) is 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCNc1ncc(F)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is OHZFVDXWNUHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4OS/c1-2-13-11-15-8-9(12)10(16-11)14-4-7-18-6-3-5-17/h8,17H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 274.36 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).