dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C20H19N5O6S — CID 23486448

IUPACdimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H19N5O6S/c1-30-19(26)12-8-13(20(27)31-2)10-14(9-12)24-18-16(25(28)29)17(22-11-23-18)21-6-5-15-4-3-7-32-15/h3-4,7-11H,5-6H2,1-2H3,(H2,21,22,23,24)
InChIKeyGQRNNQGIFDTQDT-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.42
Rot. Bonds9

About dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 23486448) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID23486448
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Namedimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C20H19N5O6S/c1-30-19(26)12-8-13(20(27)31-2)10-14(9-12)24-18-16(25(28)29)17(22-11-23-18)21-6-5-15-4-3-7-32-15/h3-4,7-11H,5-6H2,1-2H3,(H2,21,22,23,24)
InChIKeyGQRNNQGIFDTQDT-UHFFFAOYSA-N
XLogP3.42
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

4-N-(4-bromophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22533157
dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
ethyl 2-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 22539049
5-nitro-4-N-(4-phenyldiazenylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22529151
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486431
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
dimethyl 5-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486391
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 23486448) is dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GQRNNQGIFDTQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c1-30-19(26)12-8-13(20(27)31-2)10-14(9-12)24-18-16(25(28)29)17(22-11-23-18)21-6-5-15-4-3-7-32-15/h3-4,7-11H,5-6H2,1-2H3,(H2,21,22,23,24).
What are the key properties of dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 457.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 23486448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).