1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid

C10H12ClN3O3 — CID 135127257

IUPAC1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C10H12ClN3O3/c11-7-5-12-10(13-8(7)15)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17)(H,12,13,15)
InChIKeyBUJDZFOTPXWOCS-UHFFFAOYSA-N
MW257.68 g/mol
LogP0.72
Rot. Bonds2

About 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid

1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid (PubChem CID 135127257) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid
PubChem CID135127257
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC Name1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ncc(Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C10H12ClN3O3/c11-7-5-12-10(13-8(7)15)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17)(H,12,13,15)
InChIKeyBUJDZFOTPXWOCS-UHFFFAOYSA-N
XLogP0.72
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid (CID 135127257) is 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ncc(Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid?
The InChIKey is BUJDZFOTPXWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c11-7-5-12-10(13-8(7)15)14-3-1-6(2-4-14)9(16)17/h5-6H,1-4H2,(H,16,17)(H,12,13,15).
What are the key properties of 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid?
1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-oxo-1H-pyrimidin-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 135127257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).