2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate

C17H20N4O5 — CID 22533847

IUPAC2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O5/c1-4-25-16-14(21(23)24)15(18-10-19-16)20-13-7-5-12(6-8-13)17(22)26-9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyUTOABPCKZZWAFM-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.34
Rot. Bonds8

About 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate

2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate (PubChem CID 22533847) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
PubChem CID22533847
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate
SMILESCCOc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O5/c1-4-25-16-14(21(23)24)15(18-10-19-16)20-13-7-5-12(6-8-13)17(22)26-9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyUTOABPCKZZWAFM-UHFFFAOYSA-N
XLogP3.34
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

ethyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528920
2-methylpropyl 4-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533806
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
2-methylpropyl 4-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzoate
CID 23477346
2-methylpropyl 4-[[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533278
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494488
2-methylpropyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478992
6-ethoxy-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486597
N-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
2-methylpropyl 4-[(5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135585660

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate (CID 22533847) is 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate is CCOc1ncnc(Nc2ccc(C(=O)OCC(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate?
The InChIKey is UTOABPCKZZWAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-4-25-16-14(21(23)24)15(18-10-19-16)20-13-7-5-12(6-8-13)17(22)26-9-11(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate?
2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate has a molecular weight of 360.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 22533847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).