1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

C9H11N3O3 — CID 136959379

IUPAC1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(=O)[nH]cn2)CCC1
InChIInChI=1S/C9H11N3O3/c13-7-4-6(10-5-11-7)12-9(8(14)15)2-1-3-9/h4-5H,1-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyAJBYZROCGAJEFR-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.19
Rot. Bonds3

About 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid

1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (PubChem CID 136959379) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
PubChem CID136959379
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Nc2cc(=O)[nH]cn2)CCC1
InChIInChI=1S/C9H11N3O3/c13-7-4-6(10-5-11-7)12-9(8(14)15)2-1-3-9/h4-5H,1-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyAJBYZROCGAJEFR-UHFFFAOYSA-N
XLogP0.19
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid (CID 136959379) is 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is O=C(O)C1(Nc2cc(=O)[nH]cn2)CCC1.
What is the InChIKey of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is AJBYZROCGAJEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c13-7-4-6(10-5-11-7)12-9(8(14)15)2-1-3-9/h4-5H,1-3H2,(H,14,15)(H2,10,11,12,13).
What are the key properties of 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid?
1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 136959379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).