3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid

C12H12N6O2 — CID 107460980

IUPAC3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cn3cccnc3n2)nn1
InChIInChI=1S/C12H12N6O2/c19-11(20)3-2-9-7-18(16-15-9)8-10-6-17-5-1-4-13-12(17)14-10/h1,4-7H,2-3,8H2,(H,19,20)
InChIKeyIFMWWZPEWVOPSB-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.39
Rot. Bonds5

About 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid

3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid (PubChem CID 107460980) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
PubChem CID107460980
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2cn3cccnc3n2)nn1
InChIInChI=1S/C12H12N6O2/c19-11(20)3-2-9-7-18(16-15-9)8-10-6-17-5-1-4-13-12(17)14-10/h1,4-7H,2-3,8H2,(H,19,20)
InChIKeyIFMWWZPEWVOPSB-UHFFFAOYSA-N
XLogP0.39
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Imidazo(1,2-a)pyrimidine-2-propanoic acid
CID 42647350
3-[1-(1-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 154886014
4-Imidazo[1,2-a]pyrimidin-2-ylbutanoic acid
CID 57915479
3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 29208441
1-(Imidazo[1,2-a]pyrimidin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 43442124
3-(7-Methylimidazo[1,2-a]pyrimidin-2-yl)propanoic acid
CID 51342179
2-[1-(Imidazo[1,2-a]pyrimidin-2-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 65979492
3-{Imidazo[1,2-a]pyrimidin-3-yl}propanoic acid
CID 82603775
3-(2-Methylimidazo[1,2-a]pyrimidin-6-yl)propanoic acid
CID 83832766
3-(2-Methylimidazo[1,2-a]pyrimidin-3-yl)propanoic acid
CID 83832767
3-(6-Methylimidazo[1,2-a]pyrimidin-3-yl)propanoic acid
CID 83832768
3-(3-Methylimidazo[1,2-a]pyrimidin-6-yl)propanoic acid
CID 83832769

Frequently Asked Questions

What is the IUPAC name of 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid (CID 107460980) is 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2cn3cccnc3n2)nn1.
What is the InChIKey of 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
The InChIKey is IFMWWZPEWVOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c19-11(20)3-2-9-7-18(16-15-9)8-10-6-17-5-1-4-13-12(17)14-10/h1,4-7H,2-3,8H2,(H,19,20).
What are the key properties of 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid?
3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).