N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine

C13H15FN4O — CID 117224549

IUPACN'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Oc2cccc(F)c2)cn1
InChIInChI=1S/C13H15FN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18)
InChIKeyCJHJDEKBAMYOMO-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.17
Rot. Bonds6

About N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224549) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224549
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC NameN'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(Oc2cccc(F)c2)cn1
InChIInChI=1S/C13H15FN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18)
InChIKeyCJHJDEKBAMYOMO-UHFFFAOYSA-N
XLogP2.17
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.17
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 N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine (CID 117224549) is N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1ncc(Oc2cccc(F)c2)cn1.
What is the InChIKey of N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is CJHJDEKBAMYOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c14-10-3-1-4-11(7-10)19-12-8-17-13(18-9-12)16-6-2-5-15/h1,3-4,7-9H,2,5-6,15H2,(H,16,17,18).
What are the key properties of N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 262.29 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).