methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate

C9H12BrN3O2 — CID 103517875

IUPACmethyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1c(N)cncc1Br
InChIInChI=1S/C9H12BrN3O2/c1-5(9(14)15-2)13-8-6(10)3-12-4-7(8)11/h3-5H,11H2,1-2H3,(H,12,13)
InChIKeyKFCLPSSXYOUYOL-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.40
Rot. Bonds3

About methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate

methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate (PubChem CID 103517875) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate
PubChem CID103517875
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Namemethyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1c(N)cncc1Br
InChIInChI=1S/C9H12BrN3O2/c1-5(9(14)15-2)13-8-6(10)3-12-4-7(8)11/h3-5H,11H2,1-2H3,(H,12,13)
InChIKeyKFCLPSSXYOUYOL-UHFFFAOYSA-N
XLogP1.40
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-amino-5-bromo-4-pyridinyl)amino]propan-1-ol
CID 103517708
5-bromo-4-N-but-3-en-2-ylpyridine-3,4-diamine
CID 103518485
methyl 2-[(5-bromopyrimidin-4-yl)amino]propanoate
CID 66342541
5-bromo-4-N-(3-ethylpentan-2-yl)pyridine-3,4-diamine
CID 103518163
5-bromo-4-N-pent-4-en-2-ylpyridine-3,4-diamine
CID 103518468
5-bromo-4-N-(1-pyridin-4-ylethyl)pyridine-3,4-diamine
CID 103517711
1-[(3-amino-5-bromo-4-pyridinyl)amino]propan-2-ol
CID 103517707
3-[(3-amino-5-bromo-4-pyridinyl)amino]-2-hydroxypropanamide
CID 106166594
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
5-bromo-4-N-(4-ethylsulfanylbutan-2-yl)pyridine-3,4-diamine
CID 103518535
5-bromo-4-N-[1-(2-chlorophenyl)ethyl]pyridine-3,4-diamine
CID 103517880
5-bromo-4-N-[1-(1H-imidazol-2-yl)ethyl]pyridine-3,4-diamine
CID 103518518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate (CID 103517875) is methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate is COC(=O)C(C)Nc1c(N)cncc1Br.
What is the InChIKey of methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate?
The InChIKey is KFCLPSSXYOUYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-5(9(14)15-2)13-8-6(10)3-12-4-7(8)11/h3-5H,11H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate?
methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate has a molecular weight of 274.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-5-bromo-4-pyridinyl)amino]propanoate is sourced from PubChem (CID 103517875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).