6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid

C9H12N4O2 — CID 131142279

IUPAC6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCN1CC(Nc2cc(C(=O)O)ncn2)C1
InChIInChI=1S/C9H12N4O2/c1-13-3-6(4-13)12-8-2-7(9(14)15)10-5-11-8/h2,5-6H,3-4H2,1H3,(H,14,15)(H,10,11,12)
InChIKeyZMUHIVDAMSUKQM-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.10
Rot. Bonds3

About 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid

6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid (PubChem CID 131142279) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid
PubChem CID131142279
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid
SMILESCN1CC(Nc2cc(C(=O)O)ncn2)C1
InChIInChI=1S/C9H12N4O2/c1-13-3-6(4-13)12-8-2-7(9(14)15)10-5-11-8/h2,5-6H,3-4H2,1H3,(H,14,15)(H,10,11,12)
InChIKeyZMUHIVDAMSUKQM-UHFFFAOYSA-N
XLogP-0.10
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid (CID 131142279) is 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid is CN1CC(Nc2cc(C(=O)O)ncn2)C1.
What is the InChIKey of 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is ZMUHIVDAMSUKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-13-3-6(4-13)12-8-2-7(9(14)15)10-5-11-8/h2,5-6H,3-4H2,1H3,(H,14,15)(H,10,11,12).
What are the key properties of 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid?
6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylazetidin-3-yl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 131142279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).