3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid

C18H21N3O2 — CID 56911126

IUPAC3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid
SMILESCc1nccc(N2CCC(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)21-9-6-14(7-10-21)11-15-3-2-4-16(12-15)18(22)23/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,22,23)
InChIKeyVFBCYQXQZNTDBP-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.94
Rot. Bonds4

About 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid

3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid (PubChem CID 56911126) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid
PubChem CID56911126
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid
SMILESCc1nccc(N2CCC(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)21-9-6-14(7-10-21)11-15-3-2-4-16(12-15)18(22)23/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,22,23)
InChIKeyVFBCYQXQZNTDBP-UHFFFAOYSA-N
XLogP2.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid (CID 56911126) is 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid is Cc1nccc(N2CCC(Cc3cccc(C(=O)O)c3)CC2)n1.
What is the InChIKey of 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid?
The InChIKey is VFBCYQXQZNTDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-19-8-5-17(20-13)21-9-6-14(7-10-21)11-15-3-2-4-16(12-15)18(22)23/h2-5,8,12,14H,6-7,9-11H2,1H3,(H,22,23).
What are the key properties of 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid?
3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 56911126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).