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

C12H13BrN4O2 — CID 136979424

IUPAC4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1ccccc1OCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H13BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-4-2-1-3-8(9)14/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyRMMHXEFXPKZSGJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.61
Rot. Bonds5

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

4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136979424) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136979424
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one
SMILESNc1ccccc1OCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H13BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-4-2-1-3-8(9)14/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyRMMHXEFXPKZSGJ-UHFFFAOYSA-N
XLogP1.61
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-[2-(2-fluorophenyl)ethylamino]-1H-pyrimidin-6-one
CID 136955963
5-bromo-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764981
4-[(3-amino-4-methoxyphenyl)methylamino]-5-bromo-1H-pyrimidin-6-one
CID 136979406
5-bromo-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955956
4-(3-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 137008775
5-bromo-4-[2-[ethyl(methyl)amino]ethylamino]-1H-pyrimidin-6-one
CID 136956563
5-amino-4-[2-(2-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136887855
4-(2-aminopropylamino)-5-bromo-1H-pyrimidin-6-one
CID 136978155
5-bromo-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842343
5-bromo-4-(2-pyrrolidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956545
4-[2-(4-aminophenoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136977960
4-[2-(azepan-1-yl)ethylamino]-5-bromo-1H-pyrimidin-6-one
CID 137015442

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one (CID 136979424) is 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one is Nc1ccccc1OCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is RMMHXEFXPKZSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c13-10-11(16-7-17-12(10)18)15-5-6-19-9-4-2-1-3-8(9)14/h1-4,7H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one?
4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 325.17 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenoxy)ethylamino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).