1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid

C13H16N4O2 — CID 94075538

IUPAC1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid
SMILESCCc1cc(-n2cnc(C(=O)O)c2)nc(C(C)C)n1
InChIInChI=1S/C13H16N4O2/c1-4-9-5-11(16-12(15-9)8(2)3)17-6-10(13(18)19)14-7-17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyXIDKLVVWXDXGAS-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.05
Rot. Bonds4

About 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid

1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid (PubChem CID 94075538) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid
PubChem CID94075538
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid
SMILESCCc1cc(-n2cnc(C(=O)O)c2)nc(C(C)C)n1
InChIInChI=1S/C13H16N4O2/c1-4-9-5-11(16-12(15-9)8(2)3)17-6-10(13(18)19)14-7-17/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyXIDKLVVWXDXGAS-UHFFFAOYSA-N
XLogP2.05
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid (CID 94075538) is 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid is CCc1cc(-n2cnc(C(=O)O)c2)nc(C(C)C)n1.
What is the InChIKey of 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid?
The InChIKey is XIDKLVVWXDXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-4-9-5-11(16-12(15-9)8(2)3)17-6-10(13(18)19)14-7-17/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid?
1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2-propan-2-ylpyrimidin-4-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 94075538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).