2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid

C12H15N3O3 — CID 103251738

IUPAC2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2nccn2C)cc1C(=O)O
InChIInChI=1S/C12H15N3O3/c1-8-10(12(16)17)5-9(18-8)6-13-7-11-14-3-4-15(11)2/h3-5,13H,6-7H2,1-2H3,(H,16,17)
InChIKeyUMDQIZIQLHHRLK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.31
Rot. Bonds5

About 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 103251738) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID103251738
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCc2nccn2C)cc1C(=O)O
InChIInChI=1S/C12H15N3O3/c1-8-10(12(16)17)5-9(18-8)6-13-7-11-14-3-4-15(11)2/h3-5,13H,6-7H2,1-2H3,(H,16,17)
InChIKeyUMDQIZIQLHHRLK-UHFFFAOYSA-N
XLogP1.31
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251735
3-methyl-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103247021
2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 43417411
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-methyl-5-[(pyridazin-3-ylmethylamino)methyl]furan-3-carboxylic acid
CID 106896707
methyl 5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-2-carboxylate
CID 55170799
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
1-(2,5-dimethylfuran-3-yl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811905
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid (CID 103251738) is 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid is Cc1oc(CNCc2nccn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is UMDQIZIQLHHRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8-10(12(16)17)5-9(18-8)6-13-7-11-14-3-4-15(11)2/h3-5,13H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103251738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).