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

C21H21N5O6 — CID 23494778

IUPACethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O6/c1-4-32-21(27)13-5-7-14(8-6-13)24-19-18(26(28)29)20(23-12-22-19)25-16-11-15(30-2)9-10-17(16)31-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyZYURRHCULOTRTP-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.07
Rot. Bonds9

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

ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23494778) has the molecular formula C21H21N5O6 and a molecular weight of 439.43 g/mol. Its IUPAC name is ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23494778
Molecular FormulaC21H21N5O6
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Nameethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O6/c1-4-32-21(27)13-5-7-14(8-6-13)24-19-18(26(28)29)20(23-12-22-19)25-16-11-15(30-2)9-10-17(16)31-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyZYURRHCULOTRTP-UHFFFAOYSA-N
XLogP4.07
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
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 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
2-methylpropyl 4-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494967
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
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
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23494778) is ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc(Nc3cc(OC)ccc3OC)c2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is ZYURRHCULOTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6/c1-4-32-21(27)13-5-7-14(8-6-13)24-19-18(26(28)29)20(23-12-22-19)25-16-11-15(30-2)9-10-17(16)31-3/h5-12H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 439.43 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23494778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).