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

C20H19N5O5 — CID 23964279

IUPACmethyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H19N5O5/c1-12-17(25(27)28)18(22-15-5-4-6-16(11-15)29-2)24-20(21-12)23-14-9-7-13(8-10-14)19(26)30-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyXIIJIHTYBDNWAW-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.98
Rot. Bonds7

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

methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate (PubChem CID 23964279) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
PubChem CID23964279
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Namemethyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3cccc(OC)c3)n2)cc1
InChIInChI=1S/C20H19N5O5/c1-12-17(25(27)28)18(22-15-5-4-6-16(11-15)29-2)24-20(21-12)23-14-9-7-13(8-10-14)19(26)30-3/h4-11H,1-3H3,(H2,21,22,23,24)
InChIKeyXIIJIHTYBDNWAW-UHFFFAOYSA-N
XLogP3.98
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-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

4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
4-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2973185
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23732508
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
N-[4-[[6-methyl-5-nitro-2-[4-(propanoylamino)anilino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 3754215
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate (CID 23964279) is methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3cccc(OC)c3)n2)cc1.
What is the InChIKey of methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The InChIKey is XIIJIHTYBDNWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-12-17(25(27)28)18(22-15-5-4-6-16(11-15)29-2)24-20(21-12)23-14-9-7-13(8-10-14)19(26)30-3/h4-11H,1-3H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate has a molecular weight of 409.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 23964279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).