1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid

C18H20ClN3O2 — CID 56767537

IUPAC1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCCc1cc(N2CCCC(C(=O)O)C2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H20ClN3O2/c1-2-15-10-16(22-8-4-6-13(11-22)18(23)24)21-17(20-15)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,23,24)
InChIKeyYLSVFRALLLXAEW-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.66
Rot. Bonds4

About 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid

1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 56767537) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID56767537
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCCc1cc(N2CCCC(C(=O)O)C2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H20ClN3O2/c1-2-15-10-16(22-8-4-6-13(11-22)18(23)24)21-17(20-15)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,23,24)
InChIKeyYLSVFRALLLXAEW-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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Related Compounds

1-(6-ethyl-2-phenylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 71564056
1-[2-(4-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 56767841
1-[2-(4-fluorophenyl)-6-propylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 56767542
1-[5-(3-chlorophenyl)-6-(4-propan-2-ylphenyl)pyrazin-2-yl]piperidine-3-carboxylic acid
CID 23323968
1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767522
(3R)-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 97055767
1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56767515
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
1-[2-(3-chlorophenyl)-6-propylpyrimidin-4-yl]-1,4-diazepane
CID 56767257
(3R)-1-(2-amino-6-chloropyrimidin-4-yl)piperidine-3-carboxylic acid
CID 94830339
[(3S)-1-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 95337185
2-(3-chlorophenyl)-4-piperazin-1-yl-6-propylpyrimidine
CID 56766929

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid (CID 56767537) is 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid is CCc1cc(N2CCCC(C(=O)O)C2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is YLSVFRALLLXAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-2-15-10-16(22-8-4-6-13(11-22)18(23)24)21-17(20-15)12-5-3-7-14(19)9-12/h3,5,7,9-10,13H,2,4,6,8,11H2,1H3,(H,23,24).
What are the key properties of 1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-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-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56767537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).