4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid

C10H9N5O3 — CID 114110572

IUPAC4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCc1ccncn1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C10H9N5O3/c16-9(7-8(10(17)18)15-5-14-7)12-3-6-1-2-11-4-13-6/h1-2,4-5H,3H2,(H,12,16)(H,14,15)(H,17,18)
InChIKeyMLTCTVFAFKRWKB-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.17
Rot. Bonds4

About 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid

4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid (PubChem CID 114110572) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
PubChem CID114110572
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(NCc1ccncn1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C10H9N5O3/c16-9(7-8(10(17)18)15-5-14-7)12-3-6-1-2-11-4-13-6/h1-2,4-5H,3H2,(H,12,16)(H,14,15)(H,17,18)
InChIKeyMLTCTVFAFKRWKB-UHFFFAOYSA-N
XLogP-0.17
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid (CID 114110572) is 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid is O=C(NCc1ccncn1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is MLTCTVFAFKRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c16-9(7-8(10(17)18)15-5-14-7)12-3-6-1-2-11-4-13-6/h1-2,4-5H,3H2,(H,12,16)(H,14,15)(H,17,18).
What are the key properties of 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid?
4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylmethylcarbamoyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 114110572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).