2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine

C13H14N4O3 — CID 80942472

IUPAC2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine
SMILESCCc1nc(NC)cc(Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O3/c1-3-11-15-12(14-2)8-13(16-11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyLRIYGLCMIWFMOK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.78
Rot. Bonds5

About 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine

2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine (PubChem CID 80942472) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine
PubChem CID80942472
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine
SMILESCCc1nc(NC)cc(Oc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H14N4O3/c1-3-11-15-12(14-2)8-13(16-11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyLRIYGLCMIWFMOK-UHFFFAOYSA-N
XLogP2.78
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.78
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-2-nitrophenoxy)-2-ethyl-N-methylpyrimidin-4-amine
CID 80939103
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80870871
6-(3-bromophenoxy)-2-ethyl-N-methylpyrimidin-4-amine
CID 80941647
3-[2-ethyl-6-(methylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80941056
4-(2-ethyl-6-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80939564
(2-ethyl-6-phenoxypyrimidin-4-yl)hydrazine
CID 80939130
2-ethyl-N-methyl-6-naphthalen-1-yloxypyrimidin-4-amine
CID 80938850
2-ethyl-5-(4-nitrophenoxy)pyrazine
CID 166924609
6-(4-ethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80864272
[4-methyl-6-(4-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920854
6-(2-methoxy-5-nitrophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80878849
6-(2-chloro-4-methylphenoxy)-2-ethyl-N-methylpyrimidin-4-amine
CID 80942372

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine?
The IUPAC name of 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine (CID 80942472) is 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine?
The canonical SMILES for 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine is CCc1nc(NC)cc(Oc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine?
The InChIKey is LRIYGLCMIWFMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-11-15-12(14-2)8-13(16-11)20-10-6-4-9(5-7-10)17(18)19/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine?
2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine has a molecular weight of 274.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 80942472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).