2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid

C7H11N3O2 — CID 21051474

IUPAC2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid
SMILESCNc1nc(CC(=O)O)c(C)[nH]1
InChIInChI=1S/C7H11N3O2/c1-4-5(3-6(11)12)10-7(8-2)9-4/h3H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyWCTNZKWHEQAIJJ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds3

About 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid

2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid (PubChem CID 21051474) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid
PubChem CID21051474
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid
SMILESCNc1nc(CC(=O)O)c(C)[nH]1
InChIInChI=1S/C7H11N3O2/c1-4-5(3-6(11)12)10-7(8-2)9-4/h3H2,1-2H3,(H,11,12)(H2,8,9,10)
InChIKeyWCTNZKWHEQAIJJ-UHFFFAOYSA-N
XLogP0.39
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid (CID 21051474) is 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid is CNc1nc(CC(=O)O)c(C)[nH]1.
What is the InChIKey of 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid?
The InChIKey is WCTNZKWHEQAIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4-5(3-6(11)12)10-7(8-2)9-4/h3H2,1-2H3,(H,11,12)(H2,8,9,10).
What are the key properties of 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid?
2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid has a molecular weight of 169.18 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(methylamino)-1H-imidazol-4-yl]acetic acid is sourced from PubChem (CID 21051474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).