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

C8H10BrN3O3 — CID 122049940

IUPAC(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
SMILESCOc1nc(N[C@H](C)C(=O)O)ncc1Br
InChIInChI=1S/C8H10BrN3O3/c1-4(7(13)14)11-8-10-3-5(9)6(12-8)15-2/h3-4H,1-2H3,(H,13,14)(H,10,11,12)/t4-/m1/s1
InChIKeyZLKKVZQZWKAKQG-SCSAIBSYSA-N
MW276.09 g/mol
LogP1.13
Rot. Bonds4

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

(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid (PubChem CID 122049940) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
PubChem CID122049940
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Name(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
SMILESCOc1nc(N[C@H](C)C(=O)O)ncc1Br
InChIInChI=1S/C8H10BrN3O3/c1-4(7(13)14)11-8-10-3-5(9)6(12-8)15-2/h3-4H,1-2H3,(H,13,14)(H,10,11,12)/t4-/m1/s1
InChIKeyZLKKVZQZWKAKQG-SCSAIBSYSA-N
XLogP1.13
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid (CID 122049940) is (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid is COc1nc(N[C@H](C)C(=O)O)ncc1Br.
What is the InChIKey of (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid?
The InChIKey is ZLKKVZQZWKAKQG-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-4(7(13)14)11-8-10-3-5(9)6(12-8)15-2/h3-4H,1-2H3,(H,13,14)(H,10,11,12)/t4-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid?
(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid has a molecular weight of 276.09 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 122049940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).