3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one

C12H12IN3O2 — CID 66308617

IUPAC3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(OCCn2cncc(I)c2=O)cc1
InChIInChI=1S/C12H12IN3O2/c13-11-7-15-8-16(12(11)17)5-6-18-10-3-1-9(14)2-4-10/h1-4,7-8H,5-6,14H2
InChIKeyAYNSHGIGVHEGGW-UHFFFAOYSA-N
MW357.15 g/mol
LogP1.51
Rot. Bonds4

About 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one

3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one (PubChem CID 66308617) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one
PubChem CID66308617
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(OCCn2cncc(I)c2=O)cc1
InChIInChI=1S/C12H12IN3O2/c13-11-7-15-8-16(12(11)17)5-6-18-10-3-1-9(14)2-4-10/h1-4,7-8H,5-6,14H2
InChIKeyAYNSHGIGVHEGGW-UHFFFAOYSA-N
XLogP1.51
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-3-(3-phenoxypropyl)pyrimidin-4-one
CID 66310566
3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
CID 113384371
3-(2-ethoxyethyl)-5-iodopyrimidin-4-one
CID 66309062
2-[2-(5-iodo-6-oxopyrimidin-1-yl)ethoxy]benzoic acid
CID 66308834
3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
CID 63768989
5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 94751726
4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
CID 66310652
3-[(4-amino-2-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 66308828
5-iodo-3-[2-(2-oxo-1-pyridinyl)ethyl]pyrimidin-4-one
CID 82907417
3-[2-(diethylamino)ethyl]-5-iodopyrimidin-4-one
CID 66309055
1-[2-(4-aminophenoxy)ethyl]-5-bromopyridin-2-one
CID 43365768

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one (CID 66308617) is 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one is Nc1ccc(OCCn2cncc(I)c2=O)cc1.
What is the InChIKey of 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one?
The InChIKey is AYNSHGIGVHEGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c13-11-7-15-8-16(12(11)17)5-6-18-10-3-1-9(14)2-4-10/h1-4,7-8H,5-6,14H2.
What are the key properties of 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one?
3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one has a molecular weight of 357.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).