2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid

C8H13N3O2 — CID 84659028

IUPAC2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid
SMILESCNc1ncc(C(=O)O)n1C(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)11-6(7(12)13)4-10-8(11)9-3/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyQVWNHZSOQNGZFC-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.20
Rot. Bonds3

About 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid

2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 84659028) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid
PubChem CID84659028
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid
SMILESCNc1ncc(C(=O)O)n1C(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)11-6(7(12)13)4-10-8(11)9-3/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyQVWNHZSOQNGZFC-UHFFFAOYSA-N
XLogP1.20
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)-3-propan-2-ylimidazole-4-carboxylic acid
CID 117190547
N,N,3-trimethyl-2-(methylamino)imidazole-4-carboxamide
CID 156736982
2-chloro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylic acid
CID 139436729
methyl 2-formyl-3-propan-2-ylimidazole-4-carboxylate
CID 83879755
3-methyl-2-(methylaminomethyl)imidazole-4-carboxylic acid
CID 117188318
5-(hydroxymethyl)-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193275
3-methyl-2-propan-2-yloxyimidazole-4-carboxylic acid
CID 117190537
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
3-ethyl-2-[(propan-2-ylamino)methyl]imidazole-4-carboxylic acid
CID 117188784
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
6-bromo-8-(methylamino)imidazo[1,2-a]pyrazine-3-carboxylic acid
CID 84712820
5-[(cyclopropylamino)methyl]-1-propan-2-ylimidazole-2-carboxylic acid
CID 117193191

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid (CID 84659028) is 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid is CNc1ncc(C(=O)O)n1C(C)C.
What is the InChIKey of 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is QVWNHZSOQNGZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)11-6(7(12)13)4-10-8(11)9-3/h4-5H,1-3H3,(H,9,10)(H,12,13).
What are the key properties of 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid?
2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 84659028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).