1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid

C9H9N3O3 — CID 107589533

IUPAC1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cncnc2)CC1
InChIInChI=1S/C9H9N3O3/c13-7(9(1-2-9)8(14)15)12-6-3-10-5-11-4-6/h3-5H,1-2H2,(H,12,13)(H,14,15)
InChIKeyACSUGURUCVIJAQ-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.28
Rot. Bonds3

About 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid

1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 107589533) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID107589533
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cncnc2)CC1
InChIInChI=1S/C9H9N3O3/c13-7(9(1-2-9)8(14)15)12-6-3-10-5-11-4-6/h3-5H,1-2H2,(H,12,13)(H,14,15)
InChIKeyACSUGURUCVIJAQ-UHFFFAOYSA-N
XLogP0.28
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 107589533) is 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cncnc2)CC1.
What is the InChIKey of 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is ACSUGURUCVIJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c13-7(9(1-2-9)8(14)15)12-6-3-10-5-11-4-6/h3-5H,1-2H2,(H,12,13)(H,14,15).
What are the key properties of 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107589533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).