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

C19H17N5O4 — CID 22531913

IUPACmethyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12-5-3-4-6-15(12)23-18-16(24(26)27)17(20-11-21-18)22-14-9-7-13(8-10-14)19(25)28-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyVWDHDNLIWLIRSU-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.97
Rot. Bonds6

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

methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22531913) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22531913
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Namemethyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H17N5O4/c1-12-5-3-4-6-15(12)23-18-16(24(26)27)17(20-11-21-18)22-14-9-7-13(8-10-14)19(25)28-2/h3-11H,1-2H3,(H2,20,21,22,23)
InChIKeyVWDHDNLIWLIRSU-UHFFFAOYSA-N
XLogP3.97
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.97
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 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533762
1-[4-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532268
methyl 2-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528783
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 22531913) is methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is VWDHDNLIWLIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-5-3-4-6-15(12)23-18-16(24(26)27)17(20-11-21-18)22-14-9-7-13(8-10-14)19(25)28-2/h3-11H,1-2H3,(H2,20,21,22,23).
What are the key properties of methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 379.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22531913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).