methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate

C12H18N4O2 — CID 114405790

IUPACmethyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NC2CCN(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-16-6-5-8(7-16)14-11-9(13)3-4-10(15-11)12(17)18-2/h3-4,8H,5-7,13H2,1-2H3,(H,14,15)
InChIKeyHSHWIVIEXHUBDX-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.57
Rot. Bonds3

About methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate

methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate (PubChem CID 114405790) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate
PubChem CID114405790
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(NC2CCN(C)C2)n1
InChIInChI=1S/C12H18N4O2/c1-16-6-5-8(7-16)14-11-9(13)3-4-10(15-11)12(17)18-2/h3-4,8H,5-7,13H2,1-2H3,(H,14,15)
InChIKeyHSHWIVIEXHUBDX-UHFFFAOYSA-N
XLogP0.57
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate (CID 114405790) is methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate is COC(=O)c1ccc(N)c(NC2CCN(C)C2)n1.
What is the InChIKey of methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate?
The InChIKey is HSHWIVIEXHUBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16-6-5-8(7-16)14-11-9(13)3-4-10(15-11)12(17)18-2/h3-4,8H,5-7,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate?
methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 114405790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).