4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid

C18H21N3O3 — CID 71563642

IUPAC4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2)nc(N2CCCCC2C)n1
InChIInChI=1S/C18H21N3O3/c1-12-11-16(24-15-8-6-14(7-9-15)17(22)23)20-18(19-12)21-10-4-3-5-13(21)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyYWQVBXHOZNEJQB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.65
Rot. Bonds4

About 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid

4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid (PubChem CID 71563642) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid
PubChem CID71563642
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid
SMILESCc1cc(Oc2ccc(C(=O)O)cc2)nc(N2CCCCC2C)n1
InChIInChI=1S/C18H21N3O3/c1-12-11-16(24-15-8-6-14(7-9-15)17(22)23)20-18(19-12)21-10-4-3-5-13(21)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyYWQVBXHOZNEJQB-UHFFFAOYSA-N
XLogP3.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid?
The IUPAC name of 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid (CID 71563642) is 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid is Cc1cc(Oc2ccc(C(=O)O)cc2)nc(N2CCCCC2C)n1.
What is the InChIKey of 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid?
The InChIKey is YWQVBXHOZNEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-11-16(24-15-8-6-14(7-9-15)17(22)23)20-18(19-12)21-10-4-3-5-13(21)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid?
4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid is sourced from PubChem (CID 71563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).