3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one

C13H15N3O2 — CID 63768989

IUPAC3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
SMILESNc1ccc(OCCCn2cnccc2=O)cc1
InChIInChI=1S/C13H15N3O2/c14-11-2-4-12(5-3-11)18-9-1-8-16-10-15-7-6-13(16)17/h2-7,10H,1,8-9,14H2
InChIKeyQYEJIHPDICIUFN-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.29
Rot. Bonds5

About 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one

3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one (PubChem CID 63768989) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
PubChem CID63768989
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
SMILESNc1ccc(OCCCn2cnccc2=O)cc1
InChIInChI=1S/C13H15N3O2/c14-11-2-4-12(5-3-11)18-9-1-8-16-10-15-7-6-13(16)17/h2-7,10H,1,8-9,14H2
InChIKeyQYEJIHPDICIUFN-UHFFFAOYSA-N
XLogP1.29
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one (CID 63768989) is 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one is Nc1ccc(OCCCn2cnccc2=O)cc1.
What is the InChIKey of 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one?
The InChIKey is QYEJIHPDICIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-11-2-4-12(5-3-11)18-9-1-8-16-10-15-7-6-13(16)17/h2-7,10H,1,8-9,14H2.
What are the key properties of 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one?
3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one has a molecular weight of 245.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 63768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).