6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine

C12H10BrFN4O3 — CID 80870491

IUPAC6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O3/c1-2-15-11-10(18(19)20)12(17-6-16-11)21-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyLKEAIIFAYQPMDL-UHFFFAOYSA-N
MW357.14 g/mol
LogP3.51
Rot. Bonds5

About 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine

6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine (PubChem CID 80870491) has the molecular formula C12H10BrFN4O3 and a molecular weight of 357.14 g/mol. Its IUPAC name is 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
PubChem CID80870491
Molecular FormulaC12H10BrFN4O3
Molecular Weight357.14 g/mol
Exact Mass355.99
IUPAC Name6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN4O3/c1-2-15-11-10(18(19)20)12(17-6-16-11)21-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyLKEAIIFAYQPMDL-UHFFFAOYSA-N
XLogP3.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22537438
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
6-(4-bromophenoxy)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23488053
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80875139
6-(4-bromo-3-fluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80878239

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine (CID 80870491) is 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine is CCNc1ncnc(Oc2ccc(Br)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
The InChIKey is LKEAIIFAYQPMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O3/c1-2-15-11-10(18(19)20)12(17-6-16-11)21-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine?
6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine has a molecular weight of 357.14 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80870491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).