4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid

C18H14N4O5 — CID 22537455

IUPAC4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Oc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O5/c1-11-2-8-14(9-3-11)27-17-15(22(25)26)16(19-10-20-17)21-13-6-4-12(5-7-13)18(23)24/h2-10H,1H3,(H,23,24)(H,19,20,21)
InChIKeyBHIKCWVJONGCPZ-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.93
Rot. Bonds6

About 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22537455) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22537455
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(Oc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O5/c1-11-2-8-14(9-3-11)27-17-15(22(25)26)16(19-10-20-17)21-13-6-4-12(5-7-13)18(23)24/h2-10H,1H3,(H,23,24)(H,19,20,21)
InChIKeyBHIKCWVJONGCPZ-UHFFFAOYSA-N
XLogP3.93
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263
dimethyl 5-[(5-nitro-6-phenoxypyrimidin-4-yl)amino]benzene-1,3-dicarboxylate
CID 23486393

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22537455) is 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid is Cc1ccc(Oc2ncnc(Nc3ccc(C(=O)O)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BHIKCWVJONGCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-11-2-8-14(9-3-11)27-17-15(22(25)26)16(19-10-20-17)21-13-6-4-12(5-7-13)18(23)24/h2-10H,1H3,(H,23,24)(H,19,20,21).
What are the key properties of 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 366.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).