N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine

C12H13FN4O — CID 113432130

IUPACN-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
SMILESNc1cccc(OCCNc2ncc(F)cn2)c1
InChIInChI=1S/C12H13FN4O/c13-9-7-16-12(17-8-9)15-4-5-18-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5,14H2,(H,15,16,17)
InChIKeyPMOMTWLWELUJGV-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.69
Rot. Bonds5

About N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine

N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine (PubChem CID 113432130) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
PubChem CID113432130
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine
SMILESNc1cccc(OCCNc2ncc(F)cn2)c1
InChIInChI=1S/C12H13FN4O/c13-9-7-16-12(17-8-9)15-4-5-18-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5,14H2,(H,15,16,17)
InChIKeyPMOMTWLWELUJGV-UHFFFAOYSA-N
XLogP1.69
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019
N-[(3-aminophenyl)methyl]-5-fluoropyrimidin-2-amine
CID 104606455
N-[2-(3-aminophenoxy)ethyl]-3-methylpyrazin-2-amine
CID 83064262
N-[2-(3-aminophenoxy)ethyl]-6-methylpyridin-2-amine
CID 61031885
N-[2-(3-aminophenoxy)ethyl]-5-fluoro-2-nitroaniline
CID 63238025
N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-chloropyridin-2-amine
CID 103582766
3-[2-(4-methylsulfonylanilino)ethoxy]aniline
CID 61031379
5-fluoro-3-N-[2-(3-methylphenoxy)ethyl]benzene-1,3-diamine
CID 55012619
3-[2-(1-phenylethylamino)ethoxy]aniline
CID 112509070
N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224521
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 63237716
methyl 6-[2-(3-aminophenoxy)ethylamino]pyrazine-2-carboxylate
CID 66457557

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine (CID 113432130) is N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine is Nc1cccc(OCCNc2ncc(F)cn2)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine?
The InChIKey is PMOMTWLWELUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-9-7-16-12(17-8-9)15-4-5-18-11-3-1-2-10(14)6-11/h1-3,6-8H,4-5,14H2,(H,15,16,17).
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine?
N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine has a molecular weight of 248.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 113432130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).