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

C9H13ClFN3OS — CID 106311294

IUPAC3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3OS/c10-9-13-6-7(11)8(14-9)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H,12,13,14)
InChIKeyIXCIUGQPGJNKJO-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.80
Rot. Bonds7

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

3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311294) has the molecular formula C9H13ClFN3OS and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311294
Molecular FormulaC9H13ClFN3OS
Molecular Weight265.74 g/mol
Exact Mass265.05
IUPAC Name3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H13ClFN3OS/c10-9-13-6-7(11)8(14-9)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H,12,13,14)
InChIKeyIXCIUGQPGJNKJO-UHFFFAOYSA-N
XLogP1.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311294) is 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNc1nc(Cl)ncc1F.
What is the InChIKey of 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is IXCIUGQPGJNKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClFN3OS/c10-9-13-6-7(11)8(14-9)12-2-5-16-4-1-3-15/h6,15H,1-5H2,(H,12,13,14).
What are the key properties of 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 265.74 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).