4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C16H15FN4O3 — CID 155190304

IUPAC4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)O)CC2)nc1
InChIInChI=1S/C16H15FN4O3/c17-13-3-1-11(2-4-13)14(22)12-9-18-15(19-10-12)20-5-7-21(8-6-20)16(23)24/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyGTFNUGUMCIQZRY-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.65
Rot. Bonds3

About 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 155190304) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID155190304
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESO=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)O)CC2)nc1
InChIInChI=1S/C16H15FN4O3/c17-13-3-1-11(2-4-13)14(22)12-9-18-15(19-10-12)20-5-7-21(8-6-20)16(23)24/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyGTFNUGUMCIQZRY-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2431976
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
[4-(4-Fluorophenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950502
[4-(5-Bromopyrimidin-2-yl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2802464
N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 3235276
4-[4-(5-Bromo-pyrimidin-2-yl)-piperazin-1-yl]-1-(4-fluoro-phenyl)-butan-1-one
CID 10001423
1-(4-Fluoro-phenyl)-3-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-propan-1-one
CID 10042372

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 155190304) is 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is O=C(c1ccc(F)cc1)c1cnc(N2CCN(C(=O)O)CC2)nc1.
What is the InChIKey of 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is GTFNUGUMCIQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c17-13-3-1-11(2-4-13)14(22)12-9-18-15(19-10-12)20-5-7-21(8-6-20)16(23)24/h1-4,9-10H,5-8H2,(H,23,24).
What are the key properties of 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 330.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155190304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).