ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate

C15H22IN3O4 — CID 70296682

IUPACethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C15H22IN3O4/c1-5-22-13(20)10-8-11(16)12(19-9-10)17-6-7-18-14(21)23-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyDDEXCERRFKFUQY-UHFFFAOYSA-N
MW435.26 g/mol
LogP2.80
Rot. Bonds6

About ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate

ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate (PubChem CID 70296682) has the molecular formula C15H22IN3O4 and a molecular weight of 435.26 g/mol. Its IUPAC name is ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
PubChem CID70296682
Molecular FormulaC15H22IN3O4
Molecular Weight435.26 g/mol
Exact Mass435.07
IUPAC Nameethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)c(I)c1
InChIInChI=1S/C15H22IN3O4/c1-5-22-13(20)10-8-11(16)12(19-9-10)17-6-7-18-14(21)23-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19)(H,18,21)
InChIKeyDDEXCERRFKFUQY-UHFFFAOYSA-N
XLogP2.80
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-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 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
ethyl 6-amino-5-iodopyridine-3-carboxylate
CID 67057368
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585
ethyl 4-iodo-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrazole-5-carboxylate
CID 121300388
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 170948312
tert-butyl N-[4-[(3-bromo-5-carbamoyl-2-pyridinyl)amino]butyl]carbamate
CID 155787018
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354472

Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate (CID 70296682) is ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate is CCOC(=O)c1cnc(NCCNC(=O)OC(C)(C)C)c(I)c1.
What is the InChIKey of ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate?
The InChIKey is DDEXCERRFKFUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O4/c1-5-22-13(20)10-8-11(16)12(19-9-10)17-6-7-18-14(21)23-15(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate?
ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate has a molecular weight of 435.26 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 70296682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).