4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid

C23H18N6O4 — CID 22538320

IUPAC4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N6O4/c30-23(31)17-9-11-18(12-10-17)27-21-20(29(32)33)22(26-15-25-21)28(19-8-4-5-13-24-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,30,31)(H,25,26,27)
InChIKeyMOQVKEIPRFATDL-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.56
Rot. Bonds8

About 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid

4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (PubChem CID 22538320) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
PubChem CID22538320
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H18N6O4/c30-23(31)17-9-11-18(12-10-17)27-21-20(29(32)33)22(26-15-25-21)28(19-8-4-5-13-24-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,30,31)(H,25,26,27)
InChIKeyMOQVKEIPRFATDL-UHFFFAOYSA-N
XLogP4.56
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.56
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

4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536200
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22537712
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid (CID 22538320) is 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MOQVKEIPRFATDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4/c30-23(31)17-9-11-18(12-10-17)27-21-20(29(32)33)22(26-15-25-21)28(19-8-4-5-13-24-19)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,30,31)(H,25,26,27).
What are the key properties of 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid?
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid has a molecular weight of 442.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).