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

C12H13IN4O — CID 136989314

IUPAC4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(CCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C12H13IN4O/c13-10-11(16-7-17-12(10)18)15-6-5-8-1-3-9(14)4-2-8/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyZHIVMOJURGLIKI-UHFFFAOYSA-N
MW356.17 g/mol
LogP1.61
Rot. Bonds4

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

4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136989314) has the molecular formula C12H13IN4O and a molecular weight of 356.17 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136989314
Molecular FormulaC12H13IN4O
Molecular Weight356.17 g/mol
Exact Mass356.01
IUPAC Name4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESNc1ccc(CCNc2nc[nH]c(=O)c2I)cc1
InChIInChI=1S/C12H13IN4O/c13-10-11(16-7-17-12(10)18)15-6-5-8-1-3-9(14)4-2-8/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyZHIVMOJURGLIKI-UHFFFAOYSA-N
XLogP1.61
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136977960
4-[2-(3,5-difluorophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956551
4-[(5-amino-2-methoxyphenyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136979416
5-iodo-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136956954
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
5-iodo-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975807
4-[(4-aminophenyl)methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136979125
5-iodo-4-(3-methylsulfinylpropylamino)-1H-pyrimidin-6-one
CID 136957186
4-[3-[benzyl(methyl)amino]propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136973680
4-[[1-(aminomethyl)cyclopropyl]methylamino]-5-iodo-1H-pyrimidin-6-one
CID 137008663
N-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]-4-methylbenzamide
CID 136956187

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136989314) is 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is Nc1ccc(CCNc2nc[nH]c(=O)c2I)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZHIVMOJURGLIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O/c13-10-11(16-7-17-12(10)18)15-6-5-8-1-3-9(14)4-2-8/h1-4,7H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 356.17 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136989314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).