1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid

C18H20FN3O2 — CID 56767423

IUPAC1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid
SMILESCCc1cc(N2CCCCC2C(=O)O)nc(-c2ccccc2F)n1
InChIInChI=1S/C18H20FN3O2/c1-2-12-11-16(22-10-6-5-9-15(22)18(23)24)21-17(20-12)13-7-3-4-8-14(13)19/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,23,24)
InChIKeySCKIIWHDEFKWHC-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.29
Rot. Bonds4

About 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid

1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid (PubChem CID 56767423) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid
PubChem CID56767423
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid
SMILESCCc1cc(N2CCCCC2C(=O)O)nc(-c2ccccc2F)n1
InChIInChI=1S/C18H20FN3O2/c1-2-12-11-16(22-10-6-5-9-15(22)18(23)24)21-17(20-12)13-7-3-4-8-14(13)19/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,23,24)
InChIKeySCKIIWHDEFKWHC-UHFFFAOYSA-N
XLogP3.29
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(methoxymethyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidine-2-carboxylic acid
CID 56767437
1-[2-(4-fluoroanilino)-6-propylpyrimidin-4-yl]piperidine-2-carboxylic acid
CID 121292863
1-[2-(2-fluorophenyl)-6-propan-2-ylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 56767507
1-(6-ethyl-2-phenylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 71564056
1-(2-ethyl-6-pyridin-4-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 56767481
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
1-[[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-2-yl]methyl]-3-phenylurea
CID 133397011
1-[2-(dimethylamino)pyrimidin-4-yl]piperidine-2-carboxylic acid
CID 64831026
1-(2-methyl-6-propan-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 110277695
1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 137061301
1-(2-propan-2-yl-6-pyridin-2-ylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 56767469
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperidine-2-carboxylic acid
CID 95928534

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid (CID 56767423) is 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid is CCc1cc(N2CCCCC2C(=O)O)nc(-c2ccccc2F)n1.
What is the InChIKey of 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid?
The InChIKey is SCKIIWHDEFKWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-12-11-16(22-10-6-5-9-15(22)18(23)24)21-17(20-12)13-7-3-4-8-14(13)19/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3,(H,23,24).
What are the key properties of 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid?
1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethyl-2-(2-fluorophenyl)pyrimidin-4-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 56767423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).