6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine

C12H12N4O4 — CID 4109074

IUPAC6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1cc(C)ccc1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-3-4-8(9(5-7)19-2)20-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyCBGOREXLOBMLML-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.08
Rot. Bonds4

About 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine

6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 4109074) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID4109074
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1cc(C)ccc1Oc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-7-3-4-8(9(5-7)19-2)20-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyCBGOREXLOBMLML-UHFFFAOYSA-N
XLogP2.08
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
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-Benzyloxy-5-nitro-pyrimidine-2,4-diamine
CID 9860003
6-(3,4-Dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 2959331
6-(4-Ethylphenoxy)-5-nitropyrimidin-4-amine
CID 2960274
6-(4-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 3454625
5-Nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 3624346
4-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 9649067
6-(2-Methylphenoxy)-5-nitropyrimidin-4-amine
CID 4131957
6-(2-Fluorophenoxy)-5-nitropyrimidin-4-amine
CID 2959353
1-[4-(6-Amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
6-(3-Methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 4357650
4-Amino-6-benzyloxy-5-nitropyrimidine
CID 10105947
6-(2,5-Dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 5150911

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 4109074) is 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine is COc1cc(C)ccc1Oc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is CBGOREXLOBMLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-3-4-8(9(5-7)19-2)20-12-10(16(17)18)11(13)14-6-15-12/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine?
6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 276.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 4109074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).