3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid

C12H14N4O2 — CID 70039288

IUPAC3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(N)nc1)(C(=O)O)c1cnc[nH]1
InChIInChI=1S/C12H14N4O2/c1-12(11(17)18,9-6-14-7-16-9)4-8-2-3-10(13)15-5-8/h2-3,5-7H,4H2,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyLJCPVEIEDJVODQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.97
Rot. Bonds4

About 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid

3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid (PubChem CID 70039288) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid
PubChem CID70039288
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(N)nc1)(C(=O)O)c1cnc[nH]1
InChIInChI=1S/C12H14N4O2/c1-12(11(17)18,9-6-14-7-16-9)4-8-2-3-10(13)15-5-8/h2-3,5-7H,4H2,1H3,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyLJCPVEIEDJVODQ-UHFFFAOYSA-N
XLogP0.97
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid (CID 70039288) is 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid is CC(Cc1ccc(N)nc1)(C(=O)O)c1cnc[nH]1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid?
The InChIKey is LJCPVEIEDJVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-12(11(17)18,9-6-14-7-16-9)4-8-2-3-10(13)15-5-8/h2-3,5-7H,4H2,1H3,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid?
3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-(1H-imidazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 70039288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).