ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate

C19H17N5O4 — CID 22531852

IUPACethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-2-28-19(25)13-7-6-10-15(11-13)23-18-16(24(26)27)17(20-12-21-18)22-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2,20,21,22,23)
InChIKeyFBLUSIQMVKZEIJ-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.05
Rot. Bonds7

About ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate

ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate (PubChem CID 22531852) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
PubChem CID22531852
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Nameethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O4/c1-2-28-19(25)13-7-6-10-15(11-13)23-18-16(24(26)27)17(20-12-21-18)22-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2,20,21,22,23)
InChIKeyFBLUSIQMVKZEIJ-UHFFFAOYSA-N
XLogP4.05
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538223
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 3-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534844
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
methyl 2-[[6-(3-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 22538222
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate (CID 22531852) is ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc(Nc3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate?
The InChIKey is FBLUSIQMVKZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-2-28-19(25)13-7-6-10-15(11-13)23-18-16(24(26)27)17(20-12-21-18)22-14-8-4-3-5-9-14/h3-12H,2H2,1H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate?
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate has a molecular weight of 379.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 22531852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).