1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid

C18H20ClN3O2 — CID 56767841

IUPAC1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1cc(N2CCC(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H20ClN3O2/c1-2-15-11-16(22-9-7-13(8-10-22)18(23)24)21-17(20-15)12-3-5-14(19)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)
InChIKeySEVOPLUEIHQQMD-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.66
Rot. Bonds4

About 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid

1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 56767841) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID56767841
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCCc1cc(N2CCC(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H20ClN3O2/c1-2-15-11-16(22-9-7-13(8-10-22)18(23)24)21-17(20-15)12-3-5-14(19)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)
InChIKeySEVOPLUEIHQQMD-UHFFFAOYSA-N
XLogP3.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid (CID 56767841) is 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid is CCc1cc(N2CCC(C(=O)O)CC2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is SEVOPLUEIHQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-2-15-11-16(22-9-7-13(8-10-22)18(23)24)21-17(20-15)12-3-5-14(19)6-4-12/h3-6,11,13H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 345.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56767841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).