methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride

C21H29ClN4O6 — CID 146627017

IUPACmethyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride
SMILESCNc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)cn1.Cl
InChIInChI=1S/C13H18N2O4.C8H10N2O2.ClH/c1-13(2,3)19-12(17)15(4)9-6-7-10(14-8-9)11(16)18-5;1-9-6-3-4-7(10-5-6)8(11)12-2;/h6-8H,1-5H3;3-5,9H,1-2H3;1H
InChIKeyVMTGDYSTEXRQBI-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.57
Rot. Bonds4

About methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride

methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride (PubChem CID 146627017) has the molecular formula C21H29ClN4O6 and a molecular weight of 468.94 g/mol. Its IUPAC name is methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride
PubChem CID146627017
Molecular FormulaC21H29ClN4O6
Molecular Weight468.94 g/mol
Exact Mass468.18
IUPAC Namemethyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride
SMILESCNc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)cn1.Cl
InChIInChI=1S/C13H18N2O4.C8H10N2O2.ClH/c1-13(2,3)19-12(17)15(4)9-6-7-10(14-8-9)11(16)18-5;1-9-6-3-4-7(10-5-6)8(11)12-2;/h6-8H,1-5H3;3-5,9H,1-2H3;1H
InChIKeyVMTGDYSTEXRQBI-UHFFFAOYSA-N
XLogP3.57
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride (CID 146627017) is methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride is CNc1ccc(C(=O)OC)nc1.COC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)cn1.Cl.
What is the InChIKey of methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride?
The InChIKey is VMTGDYSTEXRQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.C8H10N2O2.ClH/c1-13(2,3)19-12(17)15(4)9-6-7-10(14-8-9)11(16)18-5;1-9-6-3-4-7(10-5-6)8(11)12-2;/h6-8H,1-5H3;3-5,9H,1-2H3;1H.
What are the key properties of methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride?
methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride has a molecular weight of 468.94 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methylamino)pyridine-2-carboxylate;methyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 146627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).