2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid

C16H16N4O3 — CID 2815240

IUPAC2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-14(12-4-1-2-5-13(12)15(22)23)19-8-10-20(11-9-19)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,22,23)
InChIKeyZBSXVCICMBDFDT-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.14
Rot. Bonds3

About 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid

2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid (PubChem CID 2815240) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid
PubChem CID2815240
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H16N4O3/c21-14(12-4-1-2-5-13(12)15(22)23)19-8-10-20(11-9-19)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,22,23)
InChIKeyZBSXVCICMBDFDT-UHFFFAOYSA-N
XLogP1.14
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid (CID 2815240) is 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is ZBSXVCICMBDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c21-14(12-4-1-2-5-13(12)15(22)23)19-8-10-20(11-9-19)16-17-6-3-7-18-16/h1-7H,8-11H2,(H,22,23).
What are the key properties of 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid?
2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 2815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).