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

C23H21N7O4 — CID 90722162

IUPACethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1-c1cc2ccccc2nc1NCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C23H21N7O4/c1-2-34-23(31)18-13-24-14-28-21(18)17-11-15-5-3-4-6-19(15)29-22(17)26-10-9-25-20-8-7-16(12-27-20)30(32)33/h3-8,11-14H,2,9-10H2,1H3,(H,25,27)(H,26,29)
InChIKeyCUYHHJZXJNJLHV-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.70
Rot. Bonds9

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

ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate (PubChem CID 90722162) has the molecular formula C23H21N7O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate
PubChem CID90722162
Molecular FormulaC23H21N7O4
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Nameethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1-c1cc2ccccc2nc1NCCNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C23H21N7O4/c1-2-34-23(31)18-13-24-14-28-21(18)17-11-15-5-3-4-6-19(15)29-22(17)26-10-9-25-20-8-7-16(12-27-20)30(32)33/h3-8,11-14H,2,9-10H2,1H3,(H,25,27)(H,26,29)
InChIKeyCUYHHJZXJNJLHV-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'}

Analyze ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128
Ethyl 4-(4-carbamoylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-6-pyridin-4-ylpyrimidine-5-carboxylate
CID 18469958
Ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142370
2-Hydroxyethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142376
Benzyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142397
Ethyl 4-(4-cyanophenyl)-2-[[2-[(5-nitro-2-pyridinyl)amino]ethyl]amino]-5-pyrimidinecarboxylate
CID 22142517
Tert-butyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142642
Ethyl 4-(4-cyanophenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142709
Ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22142756
2-(Dimethylamino)ethyl 4-(4-cyanophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
CID 22143040
2-[(2-Phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate
CID 1643484
Isopropyl 2-[3-[(7-chloro-4-quinolyl)amino]propylamino]-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylate
CID 60145348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate (CID 90722162) is ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1-c1cc2ccccc2nc1NCCNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate?
The InChIKey is CUYHHJZXJNJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-2-34-23(31)18-13-24-14-28-21(18)17-11-15-5-3-4-6-19(15)29-22(17)26-10-9-25-20-8-7-16(12-27-20)30(32)33/h3-8,11-14H,2,9-10H2,1H3,(H,25,27)(H,26,29).
What are the key properties of ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate?
ethyl 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-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 4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]quinolin-3-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 90722162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).