2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one

C12H13N3O2 — CID 82474779

IUPAC2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cccc(OCCc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H13N3O2/c13-9-2-1-3-10(8-9)17-7-5-11-14-6-4-12(16)15-11/h1-4,6,8H,5,7,13H2,(H,14,15,16)
InChIKeyNURPMIOUGVJOTI-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.97
Rot. Bonds4

About 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one

2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 82474779) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID82474779
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one
SMILESNc1cccc(OCCc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H13N3O2/c13-9-2-1-3-10(8-9)17-7-5-11-14-6-4-12(16)15-11/h1-4,6,8H,5,7,13H2,(H,14,15,16)
InChIKeyNURPMIOUGVJOTI-UHFFFAOYSA-N
XLogP0.97
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1H-1,2,4-triazol-5-yl)ethoxy]aniline
CID 82469969
3-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethoxy]aniline
CID 82474930
2-(2-ethoxyethyl)-1H-pyrimidin-6-one
CID 106814924
2-[3-(4-aminophenyl)propyl]-1H-pyrimidin-6-one
CID 82474106
1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
CID 66423555
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475291
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
3-[2-(4-pyrrol-1-ylphenoxy)ethoxy]aniline
CID 122177721
7-(3-aminophenoxy)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 45140141
2-[2-(4-aminophenoxy)ethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 82479776
2-pyridin-2-ylethyl 3-(3-aminophenoxy)propanoate
CID 61315045
3-[2-(3-aminophenoxy)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43365740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one (CID 82474779) is 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one is Nc1cccc(OCCc2nccc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is NURPMIOUGVJOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-9-2-1-3-10(8-9)17-7-5-11-14-6-4-12(16)15-11/h1-4,6,8H,5,7,13H2,(H,14,15,16).
What are the key properties of 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one?
2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 231.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 82474779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).