ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate

C12H19N3O2 — CID 81132121

IUPACethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)ccc1N
InChIInChI=1S/C12H19N3O2/c1-3-17-11(16)5-4-8-14-12-10(13)7-6-9(2)15-12/h6-7H,3-5,8,13H2,1-2H3,(H,14,15)
InChIKeyQQZZDCCGGUIPRM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.73
Rot. Bonds6

About ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate

ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate (PubChem CID 81132121) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate
PubChem CID81132121
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)ccc1N
InChIInChI=1S/C12H19N3O2/c1-3-17-11(16)5-4-8-14-12-10(13)7-6-9(2)15-12/h6-7H,3-5,8,13H2,1-2H3,(H,14,15)
InChIKeyQQZZDCCGGUIPRM-UHFFFAOYSA-N
XLogP1.73
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3-amino-6-methyl-2-pyridinyl)amino]butyl]acetamide
CID 82331581
ethyl 3-[(3-amino-6-methoxy-2-pyridinyl)amino]propanoate
CID 113286520
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139
5-[(3-amino-6-methyl-2-pyridinyl)amino]pentan-1-ol
CID 82057663
N-[2-[(3-amino-6-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 79021592
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
2-[2-[(3-amino-6-methyl-2-pyridinyl)amino]ethoxy]acetamide
CID 106234320
ethyl 4-(6-amino-2,3-difluoroanilino)butanoate
CID 64576159
N-[3-[(3-amino-6-methyl-2-pyridinyl)amino]propyl]-2-phenylacetamide
CID 82331250
6-methyl-2-N-(3-phenoxypropyl)pyridine-2,3-diamine
CID 81131859
6-methyl-2-N-[3-[methyl(propan-2-yl)amino]propyl]pyridine-2,3-diamine
CID 114139240
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate (CID 81132121) is ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate is CCOC(=O)CCCNc1nc(C)ccc1N.
What is the InChIKey of ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate?
The InChIKey is QQZZDCCGGUIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-17-11(16)5-4-8-14-12-10(13)7-6-9(2)15-12/h6-7H,3-5,8,13H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate?
ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-6-methyl-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 81132121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).