ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate

C23H21N7O4 — CID 22142994

IUPACethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1cnc2ccccc2c1
InChIInChI=1S/C23H21N7O4/c1-2-34-22(31)18-14-28-23(25-10-9-24-20-8-7-17(13-27-20)30(32)33)29-21(18)16-11-15-5-3-4-6-19(15)26-12-16/h3-8,11-14H,2,9-10H2,1H3,(H,24,27)(H,25,28,29)
InChIKeyOZEYOEKEIVFWFR-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate

ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate (PubChem CID 22142994) has the molecular formula C23H21N7O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
PubChem CID22142994
Molecular FormulaC23H21N7O4
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Nameethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1cnc2ccccc2c1
InChIInChI=1S/C23H21N7O4/c1-2-34-22(31)18-14-28-23(25-10-9-24-20-8-7-17(13-27-20)30(32)33)29-21(18)16-11-15-5-3-4-6-19(15)26-12-16/h3-8,11-14H,2,9-10H2,1H3,(H,24,27)(H,25,28,29)
InChIKeyOZEYOEKEIVFWFR-UHFFFAOYSA-N
XLogP3.70
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate (CID 22142994) is ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1cnc2ccccc2c1.
What is the InChIKey of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?
The InChIKey is OZEYOEKEIVFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-2-34-22(31)18-14-28-23(25-10-9-24-20-8-7-17(13-27-20)30(32)33)29-21(18)16-11-15-5-3-4-6-19(15)26-12-16/h3-8,11-14H,2,9-10H2,1H3,(H,24,27)(H,25,28,29).
What are the key properties of ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate?
ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-quinolin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 22142994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).