dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

C16H16N4O7 — CID 23486391

IUPACdimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCCOc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O7/c1-4-27-14-12(20(23)24)13(17-8-18-14)19-11-6-9(15(21)25-2)5-10(7-11)16(22)26-3/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyISVPRKCRBQHLDH-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.10
Rot. Bonds7

About dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (PubChem CID 23486391) has the molecular formula C16H16N4O7 and a molecular weight of 376.33 g/mol. Its IUPAC name is dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
PubChem CID23486391
Molecular FormulaC16H16N4O7
Molecular Weight376.33 g/mol
Exact Mass376.10
IUPAC Namedimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
SMILESCCOc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O7/c1-4-27-14-12(20(23)24)13(17-8-18-14)19-11-6-9(15(21)25-2)5-10(7-11)16(22)26-3/h5-8H,4H2,1-3H3,(H,17,18,19)
InChIKeyISVPRKCRBQHLDH-UHFFFAOYSA-N
XLogP2.10
TPSA142.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
1-[3-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 23486184
dimethyl 5-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486442
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
dimethyl 5-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486404
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533847
dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
6-ethoxy-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482056
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate (CID 23486391) is dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is CCOc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
The InChIKey is ISVPRKCRBQHLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7/c1-4-27-14-12(20(23)24)13(17-8-18-14)19-11-6-9(15(21)25-2)5-10(7-11)16(22)26-3/h5-8H,4H2,1-3H3,(H,17,18,19).
What are the key properties of dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate has a molecular weight of 376.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).