ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate

C20H20N6O4 — CID 22142722

IUPACethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C20H20N6O4/c1-2-30-19(27)15-5-3-14(4-6-15)17-9-10-22-20(25-17)23-12-11-21-18-8-7-16(13-24-18)26(28)29/h3-10,13H,2,11-12H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyQZYOKFOGVLLNMO-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.15
Rot. Bonds9

About ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate

ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate (PubChem CID 22142722) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate
PubChem CID22142722
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Nameethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C20H20N6O4/c1-2-30-19(27)15-5-3-14(4-6-15)17-9-10-22-20(25-17)23-12-11-21-18-8-7-16(13-24-18)26(28)29/h3-10,13H,2,11-12H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyQZYOKFOGVLLNMO-UHFFFAOYSA-N
XLogP3.15
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate (CID 22142722) is ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate is CCOC(=O)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate?
The InChIKey is QZYOKFOGVLLNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-2-30-19(27)15-5-3-14(4-6-15)17-9-10-22-20(25-17)23-12-11-21-18-8-7-16(13-24-18)26(28)29/h3-10,13H,2,11-12H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate?
ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate has a molecular weight of 408.42 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 22142722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).