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

C18H12F2N4O5 — CID 23483429

IUPACmethyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12F2N4O5/c1-28-18(25)10-2-5-12(6-3-10)29-17-15(24(26)27)16(21-9-22-17)23-14-7-4-11(19)8-13(14)20/h2-9H,1H3,(H,21,22,23)
InChIKeyCIKHPYQGXYYWCH-UHFFFAOYSA-N
MW402.31 g/mol
LogP3.99
Rot. Bonds6

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

methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate (PubChem CID 23483429) has the molecular formula C18H12F2N4O5 and a molecular weight of 402.31 g/mol. Its IUPAC name is methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
PubChem CID23483429
Molecular FormulaC18H12F2N4O5
Molecular Weight402.31 g/mol
Exact Mass402.08
IUPAC Namemethyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12F2N4O5/c1-28-18(25)10-2-5-12(6-3-10)29-17-15(24(26)27)16(21-9-22-17)23-14-7-4-11(19)8-13(14)20/h2-9H,1H3,(H,21,22,23)
InChIKeyCIKHPYQGXYYWCH-UHFFFAOYSA-N
XLogP3.99
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 53.99
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

N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22537438
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The IUPAC name of methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate (CID 23483429) is methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The canonical SMILES for methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate is COC(=O)c1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
The InChIKey is CIKHPYQGXYYWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O5/c1-28-18(25)10-2-5-12(6-3-10)29-17-15(24(26)27)16(21-9-22-17)23-14-7-4-11(19)8-13(14)20/h2-9H,1H3,(H,21,22,23).
What are the key properties of methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate?
methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate has a molecular weight of 402.31 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate is sourced from PubChem (CID 23483429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).