3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C12H21FN4OS — CID 106311743

IUPAC3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C12H21FN4OS/c1-2-4-15-12-16-9-10(13)11(17-12)14-5-8-19-7-3-6-18/h9,18H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyYGGCNLJBFVYFJI-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.97
Rot. Bonds10

About 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311743) has the molecular formula C12H21FN4OS and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311743
Molecular FormulaC12H21FN4OS
Molecular Weight288.39 g/mol
Exact Mass288.14
IUPAC Name3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCCCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C12H21FN4OS/c1-2-4-15-12-16-9-10(13)11(17-12)14-5-8-19-7-3-6-18/h9,18H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyYGGCNLJBFVYFJI-UHFFFAOYSA-N
XLogP1.97
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.97
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-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311743) is 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CCCNc1ncc(F)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is YGGCNLJBFVYFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4OS/c1-2-4-15-12-16-9-10(13)11(17-12)14-5-8-19-7-3-6-18/h9,18H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 288.39 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).