6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

C11H11N5O3 — CID 23482056

IUPAC6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-2-19-11-9(16(17)18)10(13-7-14-11)15-8-3-5-12-6-4-8/h3-7H,2H2,1H3,(H,12,13,14,15)
InChIKeyWHQDCUYQTUMSSL-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.92
Rot. Bonds5

About 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine

6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 23482056) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID23482056
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1ncnc(Nc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O3/c1-2-19-11-9(16(17)18)10(13-7-14-11)15-8-3-5-12-6-4-8/h3-7H,2H2,1H3,(H,12,13,14,15)
InChIKeyWHQDCUYQTUMSSL-UHFFFAOYSA-N
XLogP1.92
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.92
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-ethoxy-5-nitro-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22537253
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
CID 23486998
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine (CID 23482056) is 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is CCOc1ncnc(Nc2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is WHQDCUYQTUMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-2-19-11-9(16(17)18)10(13-7-14-11)15-8-3-5-12-6-4-8/h3-7H,2H2,1H3,(H,12,13,14,15).
What are the key properties of 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine?
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 261.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 23482056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).