2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol

C32H39N7O9 — CID 158888518

IUPAC2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol
SMILESCOC(=O)c1ccnc(N)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.Cc1cc(CO)ccn1.Nc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O4.C7H8N2O2.C7H9NO.C6H6N2O2/c1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-11-7(10)5-2-3-9-6(8)4-5;1-6-4-7(5-9)2-3-8-6;7-5-3-4(6(9)10)1-2-8-5/h5-7H,1-4H3,(H,13,14,16);2-4H,1H3,(H2,8,9);2-4,9H,5H2,1H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyJDXRXHKHRJIPFS-UHFFFAOYSA-N
MW665.70 g/mol
LogP3.91
Rot. Bonds5

About 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol

2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol (PubChem CID 158888518) has the molecular formula C32H39N7O9 and a molecular weight of 665.70 g/mol. Its IUPAC name is 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol.

Molecular Properties

Compound Name2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol
PubChem CID158888518
Molecular FormulaC32H39N7O9
Molecular Weight665.70 g/mol
Exact Mass665.28
IUPAC Name2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol
SMILESCOC(=O)c1ccnc(N)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.Cc1cc(CO)ccn1.Nc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H16N2O4.C7H8N2O2.C7H9NO.C6H6N2O2/c1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-11-7(10)5-2-3-9-6(8)4-5;1-6-4-7(5-9)2-3-8-6;7-5-3-4(6(9)10)1-2-8-5/h5-7H,1-4H3,(H,13,14,16);2-4H,1H3,(H2,8,9);2-4,9H,5H2,1H3;1-3H,(H2,7,8)(H,9,10)
InChIKeyJDXRXHKHRJIPFS-UHFFFAOYSA-N
XLogP3.91
TPSA252.06 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol?
The IUPAC name of 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol (CID 158888518) is 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol.
What is the SMILES notation for 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol?
The canonical SMILES for 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol is COC(=O)c1ccnc(N)c1.COC(=O)c1ccnc(NC(=O)OC(C)(C)C)c1.Cc1cc(CO)ccn1.Nc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol?
The InChIKey is JDXRXHKHRJIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C7H8N2O2.C7H9NO.C6H6N2O2/c1-12(2,3)18-11(16)14-9-7-8(5-6-13-9)10(15)17-4;1-11-7(10)5-2-3-9-6(8)4-5;1-6-4-7(5-9)2-3-8-6;7-5-3-4(6(9)10)1-2-8-5/h5-7H,1-4H3,(H,13,14,16);2-4H,1H3,(H2,8,9);2-4,9H,5H2,1H3;1-3H,(H2,7,8)(H,9,10).
What are the key properties of 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol?
2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol has a molecular weight of 665.70 g/mol, XLogP of 3.91, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-4-carboxylic acid;methyl 2-aminopyridine-4-carboxylate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate;(2-methyl-4-pyridinyl)methanol is sourced from PubChem (CID 158888518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).