2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid

C7H7BrClN3O2 — CID 23146234

IUPAC2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ncc1Br)C(=O)O
InChIInChI=1S/C7H7BrClN3O2/c1-3(6(13)14)11-5-4(8)2-10-7(9)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12)
InChIKeyJDIBWFGDLWAXMI-UHFFFAOYSA-N
MW280.51 g/mol
LogP1.78
Rot. Bonds3

About 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid

2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid (PubChem CID 23146234) has the molecular formula C7H7BrClN3O2 and a molecular weight of 280.51 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid
PubChem CID23146234
Molecular FormulaC7H7BrClN3O2
Molecular Weight280.51 g/mol
Exact Mass278.94
IUPAC Name2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ncc1Br)C(=O)O
InChIInChI=1S/C7H7BrClN3O2/c1-3(6(13)14)11-5-4(8)2-10-7(9)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12)
InChIKeyJDIBWFGDLWAXMI-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-amino-5-bromopyrimidine-2-carboxylate
CID 66301622
N-(2-chloro-5-fluoro-4-pyrimidyl)glycine
CID 91690988
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350712
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
[2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoyl]oxidanium
CID 147473672
2-[(2-Amino-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 163689768
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3,3-difluoropropyl(methyl)amino]butanoic acid
CID 170124299
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[3-fluoropropyl(methyl)amino]butanoic acid
CID 170124332
2-Aminopyrimidin-4-ylalanin
CID 129890147
N-(2-chloro-5-fluoropyrimidin-4-yl)-beta-alanine
CID 66485414

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid (CID 23146234) is 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid is CC(Nc1nc(Cl)ncc1Br)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid?
The InChIKey is JDIBWFGDLWAXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClN3O2/c1-3(6(13)14)11-5-4(8)2-10-7(9)12-5/h2-3H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid?
2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid has a molecular weight of 280.51 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 23146234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).