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

C18H14BrN5O4 — CID 22528780

IUPACmethyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14BrN5O4/c1-28-18(25)13-4-2-3-5-14(13)23-17-15(24(26)27)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyPZITULUUYSYEKN-UHFFFAOYSA-N
MW444.25 g/mol
LogP4.42
Rot. Bonds6

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

methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22528780) has the molecular formula C18H14BrN5O4 and a molecular weight of 444.25 g/mol. Its IUPAC name is methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22528780
Molecular FormulaC18H14BrN5O4
Molecular Weight444.25 g/mol
Exact Mass443.02
IUPAC Namemethyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14BrN5O4/c1-28-18(25)13-4-2-3-5-14(13)23-17-15(24(26)27)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyPZITULUUYSYEKN-UHFFFAOYSA-N
XLogP4.42
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.25
LogP ≤ 54.42
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

methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22528780) is methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is PZITULUUYSYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O4/c1-28-18(25)13-4-2-3-5-14(13)23-17-15(24(26)27)16(20-10-21-17)22-12-8-6-11(19)7-9-12/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 444.25 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).