6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine

C12H11ClN4O3 — CID 80873099

IUPAC6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11ClN4O3/c1-7-11(14-2)15-6-16-12(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16)
InChIKeyRELOIZIJRLRVFJ-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.18
Rot. Bonds4

About 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine

6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine (PubChem CID 80873099) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
PubChem CID80873099
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
SMILESCNc1ncnc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C12H11ClN4O3/c1-7-11(14-2)15-6-16-12(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16)
InChIKeyRELOIZIJRLRVFJ-UHFFFAOYSA-N
XLogP3.18
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.18
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-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
N,5-dimethyl-6-(4-methyl-2-nitrophenoxy)pyrimidin-4-amine
CID 80870457
6-(2,5-dimethyl-4-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80879079
6-(2,5-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725368
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
6-(2,4-dichlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725350
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
6-(4-chlorophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80864217
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine (CID 80873099) is 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine is CNc1ncnc(Oc2cc(Cl)ccc2[N+](=O)[O-])c1C.
What is the InChIKey of 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine?
The InChIKey is RELOIZIJRLRVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7-11(14-2)15-6-16-12(7)20-10-5-8(13)3-4-9(10)17(18)19/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine?
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80873099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).