5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate

C25H37BrI2N4O6Zn — CID 161427084

IUPAC5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate
SMILESCOC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)Cc1ccc(N)nc1.Nc1ccc(Br)cn1.[CH2-]C(C)C(=O)OC.[Zn+]I
InChIInChI=1S/C10H14N2O2.C5H5BrN2.C5H9IO2.C5H9O2.HI.Zn/c1-7(10(13)14-2)5-8-3-4-9(11)12-6-8;6-4-1-2-5(7)8-3-4;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;;/h3-4,6-7H,5H2,1-2H3,(H2,11,12);1-3H,(H2,7,8);4H,3H2,1-2H3;4H,1H2,2-3H3;1H;/q;;;-1;;+2/p-1/t7-;;4-;;;/m0.0.../s1
InChIKeyVXMRMSONCLKAQX-YQLUQNRVSA-M
MW888.69 g/mol
LogP5.18
Rot. Bonds6

About 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate

5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate (PubChem CID 161427084) has the molecular formula C25H37BrI2N4O6Zn and a molecular weight of 888.69 g/mol. Its IUPAC name is 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate.

Molecular Properties

Compound Name5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate
PubChem CID161427084
Molecular FormulaC25H37BrI2N4O6Zn
Molecular Weight888.69 g/mol
Exact Mass885.93
IUPAC Name5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate
SMILESCOC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)Cc1ccc(N)nc1.Nc1ccc(Br)cn1.[CH2-]C(C)C(=O)OC.[Zn+]I
InChIInChI=1S/C10H14N2O2.C5H5BrN2.C5H9IO2.C5H9O2.HI.Zn/c1-7(10(13)14-2)5-8-3-4-9(11)12-6-8;6-4-1-2-5(7)8-3-4;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;;/h3-4,6-7H,5H2,1-2H3,(H2,11,12);1-3H,(H2,7,8);4H,3H2,1-2H3;4H,1H2,2-3H3;1H;/q;;;-1;;+2/p-1/t7-;;4-;;;/m0.0.../s1
InChIKeyVXMRMSONCLKAQX-YQLUQNRVSA-M
XLogP5.18
TPSA156.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
CID 158420272
methyl 3-[1-(5-bromo-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65347882
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
5-bromopyridin-2-amine;hydrochloride
CID 22615197
bromozinc(1+);methyl 2-methanidylpropanoate
CID 4304159
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 5-bromopyridine-2-carboxylate
CID 7016458

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate?
The IUPAC name of 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate (CID 161427084) is 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate.
What is the SMILES notation for 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate?
The canonical SMILES for 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate is COC(=O)[C@@H](C)CI.COC(=O)[C@@H](C)Cc1ccc(N)nc1.Nc1ccc(Br)cn1.[CH2-]C(C)C(=O)OC.[Zn+]I.
What is the InChIKey of 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate?
The InChIKey is VXMRMSONCLKAQX-YQLUQNRVSA-M. The full InChI is InChI=1S/C10H14N2O2.C5H5BrN2.C5H9IO2.C5H9O2.HI.Zn/c1-7(10(13)14-2)5-8-3-4-9(11)12-6-8;6-4-1-2-5(7)8-3-4;1-4(3-6)5(7)8-2;1-4(2)5(6)7-3;;/h3-4,6-7H,5H2,1-2H3,(H2,11,12);1-3H,(H2,7,8);4H,3H2,1-2H3;4H,1H2,2-3H3;1H;/q;;;-1;;+2/p-1/t7-;;4-;;;/m0.0.../s1.
What are the key properties of 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate?
5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate has a molecular weight of 888.69 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-2-amine;iodozinc(1+);methyl (2S)-3-(6-amino-3-pyridinyl)-2-methylpropanoate;methyl (2R)-3-iodo-2-methylpropanoate;methyl (2R)-2-methanidylpropanoate is sourced from PubChem (CID 161427084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).