(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid

C9H11ClN4O2 — CID 97166480

IUPAC(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CNCCN1c1nccc(Cl)n1
InChIInChI=1S/C9H11ClN4O2/c10-7-1-2-12-9(13-7)14-4-3-11-5-6(14)8(15)16/h1-2,6,11H,3-5H2,(H,15,16)/t6-/m0/s1
InChIKeyUPRFYWNRWBETOX-LURJTMIESA-N
MW242.67 g/mol
LogP-0.01
Rot. Bonds2

About (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid

(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid (PubChem CID 97166480) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid
PubChem CID97166480
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CNCCN1c1nccc(Cl)n1
InChIInChI=1S/C9H11ClN4O2/c10-7-1-2-12-9(13-7)14-4-3-11-5-6(14)8(15)16/h1-2,6,11H,3-5H2,(H,15,16)/t6-/m0/s1
InChIKeyUPRFYWNRWBETOX-LURJTMIESA-N
XLogP-0.01
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylpyrimidin-2-yl)piperazine-2-carboxylic acid;hydrochloride
CID 71639214
1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid
CID 112638719
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509
(2R)-1-(4-cyano-2-pyridinyl)piperazine-2-carboxylic acid
CID 97055411
1-(4-ethoxypyrimidin-2-yl)-N-ethylpiperazine-2-carboxamide
CID 115975420
1-(3-hydroxy-2-pyridinyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646293
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 97162747
1-quinazolin-2-ylpiperazine-2-carboxamide
CID 114789482
1-pyrazolo[1,5-a]pyrazin-4-ylpiperazine-2-carboxylic acid
CID 113446483
2-chloro-4-[(2S)-2-methylpiperazin-1-yl]pyrimidine
CID 86329375
(2R)-1-(1,3-benzoxazol-2-yl)piperazine-2-carboxylic acid
CID 97055425

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid (CID 97166480) is (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CNCCN1c1nccc(Cl)n1.
What is the InChIKey of (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid?
The InChIKey is UPRFYWNRWBETOX-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClN4O2/c10-7-1-2-12-9(13-7)14-4-3-11-5-6(14)8(15)16/h1-2,6,11H,3-5H2,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid?
(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid has a molecular weight of 242.67 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97166480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).