ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C19H15Cl2N5O4 — CID 22534196

IUPACethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H15Cl2N5O4/c1-2-30-19(27)12-5-3-4-6-14(12)24-17-16(26(28)29)18(23-10-22-17)25-15-8-7-11(20)9-13(15)21/h3-10H,2H2,1H3,(H2,22,23,24,25)
InChIKeyYQXGOWUDOFIYNI-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.36
Rot. Bonds7

About ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22534196) has the molecular formula C19H15Cl2N5O4 and a molecular weight of 448.27 g/mol. Its IUPAC name is ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22534196
Molecular FormulaC19H15Cl2N5O4
Molecular Weight448.27 g/mol
Exact Mass447.05
IUPAC Nameethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H15Cl2N5O4/c1-2-30-19(27)12-5-3-4-6-14(12)24-17-16(26(28)29)18(23-10-22-17)25-15-8-7-11(20)9-13(15)21/h3-10H,2H2,1H3,(H2,22,23,24,25)
InChIKeyYQXGOWUDOFIYNI-UHFFFAOYSA-N
XLogP5.36
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.36
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'}

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Related Compounds

ethyl 2-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19149867
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316
ethyl 2-[[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22532701
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
ethyl 2-[[5-amino-6-(2-chloroanilino)pyrimidin-4-yl]amino]benzoate
CID 19147988
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23493077
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22534196) is ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is YQXGOWUDOFIYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O4/c1-2-30-19(27)12-5-3-4-6-14(12)24-17-16(26(28)29)18(23-10-22-17)25-15-8-7-11(20)9-13(15)21/h3-10H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 448.27 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22534196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).