4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

C12H11BrIN3O — CID 136974365

IUPAC4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)c1cccc(Br)c1
InChIInChI=1S/C12H11BrIN3O/c1-7(8-3-2-4-9(13)5-8)17-11-10(14)12(18)16-6-15-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyGIJXEPPHBLBVBB-UHFFFAOYSA-N
MW420.05 g/mol
LogP3.31
Rot. Bonds3

About 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one

4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136974365) has the molecular formula C12H11BrIN3O and a molecular weight of 420.05 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136974365
Molecular FormulaC12H11BrIN3O
Molecular Weight420.05 g/mol
Exact Mass418.91
IUPAC Name4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1I)c1cccc(Br)c1
InChIInChI=1S/C12H11BrIN3O/c1-7(8-3-2-4-9(13)5-8)17-11-10(14)12(18)16-6-15-11/h2-7H,1H3,(H2,15,16,17,18)
InChIKeyGIJXEPPHBLBVBB-UHFFFAOYSA-N
XLogP3.31
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.05
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(1-pyridin-2-ylethylamino)-1H-pyrimidin-6-one
CID 136973979
4-(5-bromo-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970874
4-N-[1-(3-bromophenyl)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80808005
4-N-[1-(3-bromophenyl)ethyl]pyrimidine-4,5-diamine
CID 79917140
2-N-[1-(3-bromophenyl)ethyl]-3-methylpyridine-2,5-diamine
CID 62475884
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
N-[1-(3-bromophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66280699
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
4-N-[1-(3-bromophenyl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 80808089
4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956079
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one (CID 136974365) is 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1I)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GIJXEPPHBLBVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O/c1-7(8-3-2-4-9(13)5-8)17-11-10(14)12(18)16-6-15-11/h2-7H,1H3,(H2,15,16,17,18).
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one?
4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 420.05 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136974365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).