methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate

C13H15N3O3 — CID 79416118

IUPACmethyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccnc2OC)[nH]1
InChIInChI=1S/C13H15N3O3/c1-18-12-10(4-3-7-14-12)15-8-9-5-6-11(16-9)13(17)19-2/h3-7,15-16H,8H2,1-2H3
InChIKeyCPSQMHBDBDYJGY-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.82
Rot. Bonds5

About methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79416118) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79416118
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2cccnc2OC)[nH]1
InChIInChI=1S/C13H15N3O3/c1-18-12-10(4-3-7-14-12)15-8-9-5-6-11(16-9)13(17)19-2/h3-7,15-16H,8H2,1-2H3
InChIKeyCPSQMHBDBDYJGY-UHFFFAOYSA-N
XLogP1.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate (CID 79416118) is methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2cccnc2OC)[nH]1.
What is the InChIKey of methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is CPSQMHBDBDYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-18-12-10(4-3-7-14-12)15-8-9-5-6-11(16-9)13(17)19-2/h3-7,15-16H,8H2,1-2H3.
What are the key properties of methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2-methoxy-3-pyridinyl)amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79416118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).