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

C19H21N3O3 — CID 118740305

IUPAC2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCCCC1c1nc(C)cc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C19H21N3O3/c1-12-11-16(14-7-3-4-8-15(14)19(24)25)21-18(20-12)17-9-5-6-10-22(17)13(2)23/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyFUMFADNJOFBCSQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.22
Rot. Bonds3

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

2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid (PubChem CID 118740305) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid
PubChem CID118740305
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid
SMILESCC(=O)N1CCCCC1c1nc(C)cc(-c2ccccc2C(=O)O)n1
InChIInChI=1S/C19H21N3O3/c1-12-11-16(14-7-3-4-8-15(14)19(24)25)21-18(20-12)17-9-5-6-10-22(17)13(2)23/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,24,25)
InChIKeyFUMFADNJOFBCSQ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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-2-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid (CID 118740305) is 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid is CC(=O)N1CCCCC1c1nc(C)cc(-c2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid?
The InChIKey is FUMFADNJOFBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12-11-16(14-7-3-4-8-15(14)19(24)25)21-18(20-12)17-9-5-6-10-22(17)13(2)23/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid?
2-[2-(1-acetylpiperidin-2-yl)-6-methylpyrimidin-4-yl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.22, 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-2-yl)-6-methylpyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).