4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

C17H18ClN3O2 — CID 56865673

IUPAC4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-5-2-1-4-13(14)12-17(15(22)23)6-10-21(11-7-17)16-19-8-3-9-20-16/h1-5,8-9H,6-7,10-12H2,(H,22,23)
InChIKeyNEOPSLCTADRPND-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.04
Rot. Bonds4

About 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid (PubChem CID 56865673) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
PubChem CID56865673
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2Cl)CCN(c2ncccn2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-5-2-1-4-13(14)12-17(15(22)23)6-10-21(11-7-17)16-19-8-3-9-20-16/h1-5,8-9H,6-7,10-12H2,(H,22,23)
InChIKeyNEOPSLCTADRPND-UHFFFAOYSA-N
XLogP3.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid (CID 56865673) is 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid is O=C(O)C1(Cc2ccccc2Cl)CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
The InChIKey is NEOPSLCTADRPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-5-2-1-4-13(14)12-17(15(22)23)6-10-21(11-7-17)16-19-8-3-9-20-16/h1-5,8-9H,6-7,10-12H2,(H,22,23).
What are the key properties of 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid?
4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56865673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).