4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid

C9H11FN4O2 — CID 71649695

IUPAC4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncc(F)cn2)CCN1
InChIInChI=1S/C9H11FN4O2/c10-6-3-12-9(13-4-6)14-2-1-11-7(5-14)8(15)16/h3-4,7,11H,1-2,5H2,(H,15,16)
InChIKeyBYAGJFAWJHYCGX-UHFFFAOYSA-N
MW226.21 g/mol
LogP-0.52
Rot. Bonds2

About 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid

4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid (PubChem CID 71649695) has the molecular formula C9H11FN4O2 and a molecular weight of 226.21 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
PubChem CID71649695
Molecular FormulaC9H11FN4O2
Molecular Weight226.21 g/mol
Exact Mass226.09
IUPAC Name4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(c2ncc(F)cn2)CCN1
InChIInChI=1S/C9H11FN4O2/c10-6-3-12-9(13-4-6)14-2-1-11-7(5-14)8(15)16/h3-4,7,11H,1-2,5H2,(H,15,16)
InChIKeyBYAGJFAWJHYCGX-UHFFFAOYSA-N
XLogP-0.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-2-carboxylic acid
CID 56875085
1-(5-Fluoropyrimidin-2-yl)piperazine-2-carbaldehyde
CID 22107040
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]propanoic acid
CID 66485417
1-(5-Fluoro-2-pyrimidinyl)-3-methyl-2-oxo-4-imidazolidinecarboxylic acid
CID 67103630
[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-[2-[1-(5-fluoropyrimidin-2-yl)ethylamino]-2-oxoethyl]carbamic acid
CID 68484161
5-(piperazin-1-yl)pyrimidine TFA Salt
CID 86673537
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
3-Azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 126690791
2-[(2-Amino-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 163689768
5-methyl-4-[(3S)-3-methylpiperazin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 170306063

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid (CID 71649695) is 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid is O=C(O)C1CN(c2ncc(F)cn2)CCN1.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid?
The InChIKey is BYAGJFAWJHYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O2/c10-6-3-12-9(13-4-6)14-2-1-11-7(5-14)8(15)16/h3-4,7,11H,1-2,5H2,(H,15,16).
What are the key properties of 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid?
4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid has a molecular weight of 226.21 g/mol, XLogP of -0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 71649695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).