2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid

C19H21N3O3 — CID 118740303

IUPAC2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCC(c2nc(C)cc(-c3ccccc3C(=O)O)n2)CC1
InChIInChI=1S/C19H21N3O3/c1-12-11-17(15-5-3-4-6-16(15)19(24)25)21-18(20-12)14-7-9-22(10-8-14)13(2)23/h3-6,11,14H,7-10H2,1-2H3,(H,24,25)
InChIKeyYZKKARHIAHVANS-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.88
Rot. Bonds3

About 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid

2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 118740303) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID118740303
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCC(c2nc(C)cc(-c3ccccc3C(=O)O)n2)CC1
InChIInChI=1S/C19H21N3O3/c1-12-11-17(15-5-3-4-6-16(15)19(24)25)21-18(20-12)14-7-9-22(10-8-14)13(2)23/h3-6,11,14H,7-10H2,1-2H3,(H,24,25)
InChIKeyYZKKARHIAHVANS-UHFFFAOYSA-N
XLogP2.88
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid (CID 118740303) is 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid is CC(=O)N1CCC(c2nc(C)cc(-c3ccccc3C(=O)O)n2)CC1.
What is the InChIKey of 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is YZKKARHIAHVANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-11-17(15-5-3-4-6-16(15)19(24)25)21-18(20-12)14-7-9-22(10-8-14)13(2)23/h3-6,11,14H,7-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid?
2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-acetylpiperidin-4-yl)-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).