methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate

C22H21N5O6 — CID 22538222

IUPACmethyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N(C)c3ccccc3C(=O)OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O6/c1-4-33-21(28)14-8-7-9-15(12-14)25-19-18(27(30)31)20(24-13-23-19)26(2)17-11-6-5-10-16(17)22(29)32-3/h5-13H,4H2,1-3H3,(H,23,24,25)
InChIKeyPNTMVPNNRKSTIU-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.86
Rot. Bonds8

About methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate

methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (PubChem CID 22538222) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
PubChem CID22538222
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Namemethyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(N(C)c3ccccc3C(=O)OC)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O6/c1-4-33-21(28)14-8-7-9-15(12-14)25-19-18(27(30)31)20(24-13-23-19)26(2)17-11-6-5-10-16(17)22(29)32-3/h5-13H,4H2,1-3H3,(H,23,24,25)
InChIKeyPNTMVPNNRKSTIU-UHFFFAOYSA-N
XLogP3.86
TPSA136.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.86
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

ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
methyl 2-[methyl-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529130
methyl 2-[[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538851
methyl 2-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22532347
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate (CID 22538222) is methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(N(C)c3ccccc3C(=O)OC)c2[N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
The InChIKey is PNTMVPNNRKSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c1-4-33-21(28)14-8-7-9-15(12-14)25-19-18(27(30)31)20(24-13-23-19)26(2)17-11-6-5-10-16(17)22(29)32-3/h5-13H,4H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate?
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate has a molecular weight of 451.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate is sourced from PubChem (CID 22538222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).