ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C20H18ClN5O4 — CID 23485905

IUPACethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN5O4/c1-3-30-20(27)13-5-8-15(9-6-13)24-18-17(26(28)29)19(23-11-22-18)25-16-10-14(21)7-4-12(16)2/h4-11H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyXODHGHZEXGXGIF-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.01
Rot. Bonds7

About ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23485905) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23485905
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Nameethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H18ClN5O4/c1-3-30-20(27)13-5-8-15(9-6-13)24-18-17(26(28)29)19(23-11-22-18)25-16-10-14(21)7-4-12(16)2/h4-11H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyXODHGHZEXGXGIF-UHFFFAOYSA-N
XLogP5.01
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.01
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 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
ethyl 4-[[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23483107
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494778
ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23485905) is ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3cc(Cl)ccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is XODHGHZEXGXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-3-30-20(27)13-5-8-15(9-6-13)24-18-17(26(28)29)19(23-11-22-18)25-16-10-14(21)7-4-12(16)2/h4-11H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 427.85 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23485905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).