methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C19H17N5O5 — CID 22528783

IUPACmethyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-28-13-9-7-12(8-10-13)22-17-16(24(26)27)18(21-11-20-17)23-15-6-4-3-5-14(15)19(25)29-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyPNANRAOODNMXMF-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.67
Rot. Bonds7

About methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528783) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22528783
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Namemethyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O5/c1-28-13-9-7-12(8-10-13)22-17-16(24(26)27)18(21-11-20-17)23-15-6-4-3-5-14(15)19(25)29-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyPNANRAOODNMXMF-UHFFFAOYSA-N
XLogP3.67
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
6-(2,2-diphenylhydrazinyl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 22530658
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
4-N-(2-methoxyphenyl)-5-nitro-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 22532353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528783) is methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2ccc(OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is PNANRAOODNMXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-28-13-9-7-12(8-10-13)22-17-16(24(26)27)18(21-11-20-17)23-15-6-4-3-5-14(15)19(25)29-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 395.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).