methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate

C15H17N3O3 — CID 62990167

IUPACmethyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1ccnc(OC)c1
InChIInChI=1S/C15H17N3O3/c1-20-14-7-10(5-6-17-14)9-18-13-4-3-11(16)8-12(13)15(19)21-2/h3-8,18H,9,16H2,1-2H3
InChIKeyDFQKTTLKVUZAGI-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate

methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate (PubChem CID 62990167) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
PubChem CID62990167
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCc1ccnc(OC)c1
InChIInChI=1S/C15H17N3O3/c1-20-14-7-10(5-6-17-14)9-18-13-4-3-11(16)8-12(13)15(19)21-2/h3-8,18H,9,16H2,1-2H3
InChIKeyDFQKTTLKVUZAGI-UHFFFAOYSA-N
XLogP2.07
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
methyl 5-amino-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 62989273
5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660
methyl 2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 60724684
5-amino-2-bromo-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62990194
3-chloro-4-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 63088979
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
4-amino-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-2-carboxamide
CID 62991134
4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 65342517
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
3-amino-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 62072661
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate (CID 62990167) is methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate is COC(=O)c1cc(N)ccc1NCc1ccnc(OC)c1.
What is the InChIKey of methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate?
The InChIKey is DFQKTTLKVUZAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-20-14-7-10(5-6-17-14)9-18-13-4-3-11(16)8-12(13)15(19)21-2/h3-8,18H,9,16H2,1-2H3.
What are the key properties of methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate?
methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzoate is sourced from PubChem (CID 62990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).