6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine

C11H9ClN4O3 — CID 2822070

IUPAC6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyOGZFZUKEYJHOIT-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.87
Rot. Bonds4

About 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine

6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 2822070) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID2822070
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15)
InChIKeyOGZFZUKEYJHOIT-UHFFFAOYSA-N
XLogP2.87
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.87
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-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
6-(4-chlorophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80864217
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
6-(2-bromo-4-methoxyphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 104708854

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine (CID 2822070) is 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(Oc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is OGZFZUKEYJHOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-13-10-9(16(17)18)11(15-6-14-10)19-8-4-2-7(12)3-5-8/h2-6H,1H3,(H,13,14,15).
What are the key properties of 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine?
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 280.67 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2822070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).