4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine

C12H13N5O3 — CID 80870871

IUPAC4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
SMILESCCNc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C12H13N5O3/c1-2-14-10-7-11(16-12(13)15-10)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyUQIVRERVBRIPEY-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.19
Rot. Bonds5

About 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine

4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine (PubChem CID 80870871) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
PubChem CID80870871
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
SMILESCCNc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N)n1
InChIInChI=1S/C12H13N5O3/c1-2-14-10-7-11(16-12(13)15-10)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16)
InChIKeyUQIVRERVBRIPEY-UHFFFAOYSA-N
XLogP2.19
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
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-(4-tert-butylphenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 80867343
6-(3,4-difluorophenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 80874134
6-(4-butylphenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 115493746
2-ethyl-N-methyl-6-(4-nitrophenoxy)pyrimidin-4-amine
CID 80942472
4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine
CID 80870028
6-ethoxy-4-N-ethylpyrimidine-2,4-diamine
CID 80858129
6-(2-chloro-4-nitrophenoxy)-N-ethyl-2-methylpyrimidin-4-amine
CID 80878741
6-(4-ethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 80864272
[4-methyl-6-(4-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920854
6-(4-nitrophenoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80966351
4-N-ethyl-6-[(2-ethyl-6-methyl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
CID 103176372
N-ethyl-4-methoxy-6-(4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80879017

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine (CID 80870871) is 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine is CCNc1cc(Oc2ccc([N+](=O)[O-])cc2)nc(N)n1.
What is the InChIKey of 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine?
The InChIKey is UQIVRERVBRIPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-14-10-7-11(16-12(13)15-10)20-9-5-3-8(4-6-9)17(18)19/h3-7H,2H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine?
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine has a molecular weight of 275.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 80870871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).