6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

C12H12N4O3 — CID 2959331

IUPAC6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N4O3/c1-7-3-4-9(5-8(7)2)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyMFLDPUIHFIRTOC-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.38
Rot. Bonds3

About 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 2959331) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID2959331
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N4O3/c1-7-3-4-9(5-8(7)2)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyMFLDPUIHFIRTOC-UHFFFAOYSA-N
XLogP2.38
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 2959331) is 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is MFLDPUIHFIRTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-7-3-4-9(5-8(7)2)19-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 260.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2959331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).