5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine

C13H14FN3O — CID 59160610

IUPAC5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine
SMILESNc1nc(OCCCc2ccccc2)ncc1F
InChIInChI=1S/C13H14FN3O/c14-11-9-16-13(17-12(11)15)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,15,16,17)
InChIKeyNSMQRJQHPGDEDG-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.21
Rot. Bonds5

About 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine

5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine (PubChem CID 59160610) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine
PubChem CID59160610
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine
SMILESNc1nc(OCCCc2ccccc2)ncc1F
InChIInChI=1S/C13H14FN3O/c14-11-9-16-13(17-12(11)15)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,15,16,17)
InChIKeyNSMQRJQHPGDEDG-UHFFFAOYSA-N
XLogP2.21
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine (CID 59160610) is 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine is Nc1nc(OCCCc2ccccc2)ncc1F.
What is the InChIKey of 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine?
The InChIKey is NSMQRJQHPGDEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-11-9-16-13(17-12(11)15)18-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,15,16,17).
What are the key properties of 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine?
5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine has a molecular weight of 247.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-phenylpropoxy)pyrimidin-4-amine is sourced from PubChem (CID 59160610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).