1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid

C11H13N5O3 — CID 94672489

IUPAC1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid
SMILESCOCCNc1cc(-n2cnc(C(=O)O)c2)ncn1
InChIInChI=1S/C11H13N5O3/c1-19-3-2-12-9-4-10(14-6-13-9)16-5-8(11(17)18)15-7-16/h4-7H,2-3H2,1H3,(H,17,18)(H,12,13,14)
InChIKeyQVFVXGGQUYEBNJ-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.42
Rot. Bonds6

About 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid

1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid (PubChem CID 94672489) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid
PubChem CID94672489
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid
SMILESCOCCNc1cc(-n2cnc(C(=O)O)c2)ncn1
InChIInChI=1S/C11H13N5O3/c1-19-3-2-12-9-4-10(14-6-13-9)16-5-8(11(17)18)15-7-16/h4-7H,2-3H2,1H3,(H,17,18)(H,12,13,14)
InChIKeyQVFVXGGQUYEBNJ-UHFFFAOYSA-N
XLogP0.42
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid (CID 94672489) is 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid is COCCNc1cc(-n2cnc(C(=O)O)c2)ncn1.
What is the InChIKey of 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid?
The InChIKey is QVFVXGGQUYEBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-19-3-2-12-9-4-10(14-6-13-9)16-5-8(11(17)18)15-7-16/h4-7H,2-3H2,1H3,(H,17,18)(H,12,13,14).
What are the key properties of 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid?
1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid has a molecular weight of 263.26 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyethylamino)pyrimidin-4-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 94672489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).