6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine

C12H11BrN4O4 — CID 104708854

IUPAC6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(OC)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O4/c1-14-11-10(17(18)19)12(16-6-15-11)21-9-4-3-7(20-2)5-8(9)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyXOVXYUFIHYUOAK-UHFFFAOYSA-N
MW355.15 g/mol
LogP2.99
Rot. Bonds5

About 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine

6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 104708854) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID104708854
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(OC)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrN4O4/c1-14-11-10(17(18)19)12(16-6-15-11)21-9-4-3-7(20-2)5-8(9)13/h3-6H,1-2H3,(H,14,15,16)
InChIKeyXOVXYUFIHYUOAK-UHFFFAOYSA-N
XLogP2.99
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-bromo-4-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38740235
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
[6-(2,4-dibromophenoxy)-5-nitropyrimidin-4-yl]hydrazine
CID 80921308
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
N-(2,5-dimethoxyphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23494864
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 104708854) is 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Oc2ccc(OC)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is XOVXYUFIHYUOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c1-14-11-10(17(18)19)12(16-6-15-11)21-9-4-3-7(20-2)5-8(9)13/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine?
6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 355.15 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 104708854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).