2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one

C12H13N3O3 — CID 82479776

IUPAC2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESNc1ccc(OCCc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3O3/c13-8-1-3-9(4-2-8)18-6-5-10-14-11(16)7-12(17)15-10/h1-4,7H,5-6,13H2,(H2,14,15,16,17)
InChIKeyQTRPJXONDWEECZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.68
Rot. Bonds4

About 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one

2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 82479776) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID82479776
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESNc1ccc(OCCc2nc(O)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3O3/c13-8-1-3-9(4-2-8)18-6-5-10-14-11(16)7-12(17)15-10/h1-4,7H,5-6,13H2,(H2,14,15,16,17)
InChIKeyQTRPJXONDWEECZ-UHFFFAOYSA-N
XLogP0.68
TPSA101.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5-methyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82471920
ethane;2-[2-(4-ethylphenyl)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 145305521
4-hydroxy-2-(4-methylpentyl)-1H-pyrimidin-6-one
CID 127044148
2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
CID 82474779
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
N-[2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 70748913
4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
CID 70149004
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
2-[(4-aminophenoxy)methyl]-1H-imidazol-5-ol
CID 82470079
4-(aminomethyl)-2-(2-methoxyethyl)-1H-pyrimidin-6-one
CID 135978360
4-[4-[4-[2-(4-aminophenoxy)ethoxy]phenyl]phenyl]aniline
CID 145159211

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one (CID 82479776) is 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one is Nc1ccc(OCCc2nc(O)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is QTRPJXONDWEECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-8-1-3-9(4-2-8)18-6-5-10-14-11(16)7-12(17)15-10/h1-4,7H,5-6,13H2,(H2,14,15,16,17).
What are the key properties of 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 247.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 82479776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).