ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate

C19H20N4O6 — CID 584972

IUPACethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC
InChIInChI=1S/C19H20N4O6/c1-3-28-18(26)16-12(7-5-9-20-16)22-14(24)11-15(25)23-13-8-6-10-21-17(13)19(27)29-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZHCXCVVAXSHAGB-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.80
Rot. Bonds8

About ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate

ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate (PubChem CID 584972) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate
PubChem CID584972
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Nameethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC
InChIInChI=1S/C19H20N4O6/c1-3-28-18(26)16-12(7-5-9-20-16)22-14(24)11-15(25)23-13-8-6-10-21-17(13)19(27)29-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZHCXCVVAXSHAGB-UHFFFAOYSA-N
XLogP1.80
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate (CID 584972) is ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate is CCOC(=O)c1ncccc1NC(=O)CC(=O)Nc1cccnc1C(=O)OCC.
What is the InChIKey of ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate?
The InChIKey is ZHCXCVVAXSHAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-3-28-18(26)16-12(7-5-9-20-16)22-14(24)11-15(25)23-13-8-6-10-21-17(13)19(27)29-4-2/h5-10H,3-4,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate?
ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2-ethoxycarbonyl-3-pyridinyl)amino]-3-oxopropanoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 584972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).