ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

C24H27N7O5 — CID 69311392

IUPACethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1N1CCOCC1
InChIInChI=1S/C24H27N7O5/c1-2-36-23(32)19-16-28-24(26-10-9-25-21-8-7-17(15-27-21)31(33)34)29-22(19)18-5-3-4-6-20(18)30-11-13-35-14-12-30/h3-8,15-16H,2,9-14H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyFJCXVOSAPQBQGV-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.98
Rot. Bonds10

About ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 69311392) has the molecular formula C24H27N7O5 and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
PubChem CID69311392
Molecular FormulaC24H27N7O5
Molecular Weight493.52 g/mol
Exact Mass493.21
IUPAC Nameethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1N1CCOCC1
InChIInChI=1S/C24H27N7O5/c1-2-36-23(32)19-16-28-24(26-10-9-25-21-8-7-17(15-27-21)31(33)34)29-22(19)18-5-3-4-6-20(18)30-11-13-35-14-12-30/h3-8,15-16H,2,9-14H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyFJCXVOSAPQBQGV-UHFFFAOYSA-N
XLogP2.98
TPSA144.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate (CID 69311392) is ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1N1CCOCC1.
What is the InChIKey of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
The InChIKey is FJCXVOSAPQBQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O5/c1-2-36-23(32)19-16-28-24(26-10-9-25-21-8-7-17(15-27-21)31(33)34)29-22(19)18-5-3-4-6-20(18)30-11-13-35-14-12-30/h3-8,15-16H,2,9-14H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate?
ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 493.52 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-morpholin-4-ylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 69311392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).