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

C16H17N5O5 — CID 23489555

IUPACmethyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O5/c1-25-16(22)11-4-2-3-5-12(11)19-14-13(21(23)24)15(18-10-17-14)20-6-8-26-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19)
InChIKeyYTGAXQVMBJOZHU-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.75
Rot. Bonds5

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

methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate (PubChem CID 23489555) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
PubChem CID23489555
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N5O5/c1-25-16(22)11-4-2-3-5-12(11)19-14-13(21(23)24)15(18-10-17-14)20-6-8-26-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19)
InChIKeyYTGAXQVMBJOZHU-UHFFFAOYSA-N
XLogP1.75
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874
ethyl 2-[[5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 23490593
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
methyl 2-[[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487728
N'-(6-morpholin-4-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 23489598
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
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
methyl 2-[[5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-yl]amino]benzoate
CID 23492789
N-(4-chloro-2-methylphenyl)-6-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 23485006
methyl 1-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 22527757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate?
The IUPAC name of methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate (CID 23489555) is methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate?
The InChIKey is YTGAXQVMBJOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5/c1-25-16(22)11-4-2-3-5-12(11)19-14-13(21(23)24)15(18-10-17-14)20-6-8-26-9-7-20/h2-5,10H,6-9H2,1H3,(H,17,18,19).
What are the key properties of methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate?
methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate has a molecular weight of 359.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-morpholin-4-yl-5-nitropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 23489555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).