3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

C10H11BrN4O2 — CID 24698276

IUPAC3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
SMILESCc1nc2nc(Br)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C10H11BrN4O2/c1-5-7(3-4-8(16)17)6(2)15-10(12-5)13-9(11)14-15/h3-4H2,1-2H3,(H,16,17)
InChIKeyWMUOIVJIEXRADN-UHFFFAOYSA-N
MW299.13 g/mol
LogP1.52
Rot. Bonds3

About 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid (PubChem CID 24698276) has the molecular formula C10H11BrN4O2 and a molecular weight of 299.13 g/mol. Its IUPAC name is 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
PubChem CID24698276
Molecular FormulaC10H11BrN4O2
Molecular Weight299.13 g/mol
Exact Mass298.01
IUPAC Name3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
SMILESCc1nc2nc(Br)nn2c(C)c1CCC(=O)O
InChIInChI=1S/C10H11BrN4O2/c1-5-7(3-4-8(16)17)6(2)15-10(12-5)13-9(11)14-15/h3-4H2,1-2H3,(H,16,17)
InChIKeyWMUOIVJIEXRADN-UHFFFAOYSA-N
XLogP1.52
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid;hydrochloride
CID 126459972
3-(1-carbamoyl-3,5-dimethylpyrazol-4-yl)propanoic acid
CID 71429717
3-[2-(3,5-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 5307346
N-(2-methoxyethyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863617
N-(4-methylphenyl)-3-(2,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863583
3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 61467683
3-[3-(2-chlorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid
CID 71563426
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
3-[1-(5-bromo-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 60784808
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038
N-butan-2-yl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-methylpropanamide
CID 55589441
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43372414

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid?
The IUPAC name of 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid (CID 24698276) is 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid.
What is the SMILES notation for 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid?
The canonical SMILES for 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid is Cc1nc2nc(Br)nn2c(C)c1CCC(=O)O.
What is the InChIKey of 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid?
The InChIKey is WMUOIVJIEXRADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O2/c1-5-7(3-4-8(16)17)6(2)15-10(12-5)13-9(11)14-15/h3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid?
3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid has a molecular weight of 299.13 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid is sourced from PubChem (CID 24698276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).