2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid

C21H21N3O2 — CID 69083843

IUPAC2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIInChI=1S/C21H21N3O2/c25-20(26)13-15-8-11-24(12-9-15)21-22-10-7-19(23-21)18-6-5-16-3-1-2-4-17(16)14-18/h1-7,10,14-15H,8-9,11-13H2,(H,25,26)
InChIKeyMKILGDZYYORPMV-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.99
Rot. Bonds4

About 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid

2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid (PubChem CID 69083843) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid
PubChem CID69083843
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIInChI=1S/C21H21N3O2/c25-20(26)13-15-8-11-24(12-9-15)21-22-10-7-19(23-21)18-6-5-16-3-1-2-4-17(16)14-18/h1-7,10,14-15H,8-9,11-13H2,(H,25,26)
InChIKeyMKILGDZYYORPMV-UHFFFAOYSA-N
XLogP3.99
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid (CID 69083843) is 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1.
What is the InChIKey of 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid?
The InChIKey is MKILGDZYYORPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-20(26)13-15-8-11-24(12-9-15)21-22-10-7-19(23-21)18-6-5-16-3-1-2-4-17(16)14-18/h1-7,10,14-15H,8-9,11-13H2,(H,25,26).
What are the key properties of 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid?
2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid has a molecular weight of 347.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 69083843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).