1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride

C9H12ClN3O2 — CID 155971005

IUPAC1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1c1ccncn1
InChIInChI=1S/C9H11N3O2.ClH/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8;/h3-4,6-7H,1-2,5H2,(H,13,14);1H
InChIKeyVGQYROWZMLSCHQ-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.95
Rot. Bonds2

About 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride

1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 155971005) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID155971005
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1c1ccncn1
InChIInChI=1S/C9H11N3O2.ClH/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8;/h3-4,6-7H,1-2,5H2,(H,13,14);1H
InChIKeyVGQYROWZMLSCHQ-UHFFFAOYSA-N
XLogP0.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride (CID 155971005) is 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1c1ccncn1.
What is the InChIKey of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VGQYROWZMLSCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2.ClH/c13-9(14)7-2-1-5-12(7)8-3-4-10-6-11-8;/h3-4,6-7H,1-2,5H2,(H,13,14);1H.
What are the key properties of 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride?
1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 229.67 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-ylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 155971005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).