6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine

C12H11ClN4O3 — CID 80872389

IUPAC6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])ncn1
InChIInChI=1S/C12H11ClN4O3/c1-2-14-11-6-12(16-7-15-11)20-10-5-8(13)3-4-9(10)17(18)19/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyDYAQUQXEPJJKCD-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.26
Rot. Bonds5

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

6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine (PubChem CID 80872389) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
PubChem CID80872389
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
SMILESCCNc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])ncn1
InChIInChI=1S/C12H11ClN4O3/c1-2-14-11-6-12(16-7-15-11)20-10-5-8(13)3-4-9(10)17(18)19/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyDYAQUQXEPJJKCD-UHFFFAOYSA-N
XLogP3.26
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.26
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-5-fluoro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 103484581
6-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
N-ethyl-6-(3-methyl-2-nitrophenoxy)pyrimidin-4-amine
CID 80875927
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
[6-(5-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-yl]hydrazine
CID 80938296
4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
[6-(5-fluoro-2-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920512
2-chloro-6-(5-chloro-2-nitrophenoxy)pyridine
CID 63587633
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
6-(2,4-difluorophenoxy)-N-ethylpyrimidin-4-amine
CID 80862793
6-(3,4-dichlorophenoxy)-N-ethylpyrimidin-4-amine
CID 80874308

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The IUPAC name of 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine (CID 80872389) is 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The canonical SMILES for 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine is CCNc1cc(Oc2cc(Cl)ccc2[N+](=O)[O-])ncn1.
What is the InChIKey of 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
The InChIKey is DYAQUQXEPJJKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-2-14-11-6-12(16-7-15-11)20-10-5-8(13)3-4-9(10)17(18)19/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of 6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine?
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine has a molecular weight of 294.70 g/mol, XLogP of 3.26, 5 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-ethylpyrimidin-4-amine is sourced from PubChem (CID 80872389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).