methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate

C19H16N4O5 — CID 23483341

IUPACmethyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c1-12-5-3-4-6-15(12)22-17-16(23(25)26)18(21-11-20-17)28-14-9-7-13(8-10-14)19(24)27-2/h3-11H,1-2H3,(H,20,21,22)
InChIKeyIYZUFFYDVLEXHV-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.02
Rot. Bonds6

About methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate

methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483341) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483341
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Namemethyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c1-12-5-3-4-6-15(12)22-17-16(23(25)26)18(21-11-20-17)28-14-9-7-13(8-10-14)19(24)27-2/h3-11H,1-2H3,(H,20,21,22)
InChIKeyIYZUFFYDVLEXHV-UHFFFAOYSA-N
XLogP4.02
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483429
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
CID 23483400
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483341) is methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is IYZUFFYDVLEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-12-5-3-4-6-15(12)22-17-16(23(25)26)18(21-11-20-17)28-14-9-7-13(8-10-14)19(24)27-2/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 380.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).