4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one

C12H13IN4O2 — CID 136977960

IUPAC4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(OCCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C12H13IN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyWDYYAFXJDJVRGO-UHFFFAOYSA-N
MW372.17 g/mol
LogP1.45
Rot. Bonds5

About 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136977960) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136977960
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC Name4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(OCCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C12H13IN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyWDYYAFXJDJVRGO-UHFFFAOYSA-N
XLogP1.45
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.45
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136989314
5-iodo-4-[2-(2-methylprop-2-enoxy)ethylamino]-1H-pyrimidin-6-one
CID 136977489
4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979416
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979424
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-amino-4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730542
4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956551
4-[[1-(aminomethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008663

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136977960) is 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one is Nc1ccc(OCCNc2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WDYYAFXJDJVRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-3-1-8(14)2-4-9/h1-4,7H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 372.17 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136977960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).