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

C9H15FN4OS — CID 106311745

IUPAC3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C9H15FN4OS/c10-7-6-13-9(11)14-8(7)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H3,11,12,13,14)
InChIKeyZVQCAWTVAUZEQH-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.73
Rot. Bonds7

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

3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311745) has the molecular formula C9H15FN4OS and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311745
Molecular FormulaC9H15FN4OS
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C9H15FN4OS/c10-7-6-13-9(11)14-8(7)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H3,11,12,13,14)
InChIKeyZVQCAWTVAUZEQH-UHFFFAOYSA-N
XLogP0.73
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.73
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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Related Compounds

2-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethoxy]ethanol
CID 80827312
3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311755
4-N-[3-(diethylamino)propyl]-5-fluoropyrimidine-2,4-diamine
CID 80777648
4-N-(2,2-difluoroethyl)-5-fluoropyrimidine-2,4-diamine
CID 115409525
4-N-[4-(dimethylamino)butyl]-5-fluoropyrimidine-2,4-diamine
CID 80816916
2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787091
4-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]phenol
CID 80798211
5-amino-2-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-3-carboxamide
CID 106309000
3-[2-[(2-hydrazinyl-5-methylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311885
5-fluoro-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80785277
3-[2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311818
3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol
CID 106307359

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311745) is 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is Nc1ncc(F)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is ZVQCAWTVAUZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN4OS/c10-7-6-13-9(11)14-8(7)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H3,11,12,13,14).
What are the key properties of 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 246.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).