methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate

C20H19N5O4 — CID 23495253

IUPACmethyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O4/c1-12-7-6-10-15(13(12)2)23-18-17(25(27)28)19(22-11-21-18)24-16-9-5-4-8-14(16)20(26)29-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyAPFRALYUOGWRGP-UHFFFAOYSA-N
MW393.40 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23495253) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23495253
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19N5O4/c1-12-7-6-10-15(13(12)2)23-18-17(25(27)28)19(22-11-21-18)24-16-9-5-4-8-14(16)20(26)29-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyAPFRALYUOGWRGP-UHFFFAOYSA-N
XLogP4.28
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.28
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'}

Analyze methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23495253) is methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(Nc2cccc(C)c2C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is APFRALYUOGWRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12-7-6-10-15(13(12)2)23-18-17(25(27)28)19(22-11-21-18)24-16-9-5-4-8-14(16)20(26)29-3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 393.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23495253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).