methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate

C20H19N5O4 — CID 22533710

IUPACmethyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O4/c1-13-3-5-14(6-4-13)11-21-18-17(25(27)28)19(23-12-22-18)24-16-9-7-15(8-10-16)20(26)29-2/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyATNVOAMFHKPTQS-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533710) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533710
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O4/c1-13-3-5-14(6-4-13)11-21-18-17(25(27)28)19(23-12-22-18)24-16-9-7-15(8-10-16)20(26)29-2/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyATNVOAMFHKPTQS-UHFFFAOYSA-N
XLogP3.84
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.84
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

6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
dimethyl 5-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486256
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533762
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
methyl 4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23480177
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
ethyl 4-[[6-(2-methoxyethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528930

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533710) is methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(NCc3ccc(C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is ATNVOAMFHKPTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13-3-5-14(6-4-13)11-21-18-17(25(27)28)19(23-12-22-18)24-16-9-7-15(8-10-16)20(26)29-2/h3-10,12H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 393.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).