2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid

C20H25N3O2 — CID 118740326

IUPAC2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-6-7-15(12-23)19-21-14(3)11-18(22-19)16-8-4-5-9-17(16)20(24)25/h4-5,8-9,11,13,15H,6-7,10,12H2,1-3H3,(H,24,25)
InChIKeyPVJUYRHHIRDSNZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid

2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740326) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740326
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-6-7-15(12-23)19-21-14(3)11-18(22-19)16-8-4-5-9-17(16)20(24)25/h4-5,8-9,11,13,15H,6-7,10,12H2,1-3H3,(H,24,25)
InChIKeyPVJUYRHHIRDSNZ-UHFFFAOYSA-N
XLogP3.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidine
CID 110254196
4-methyl-2-[6-methyl-2-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-4-yl]-1,3-thiazole
CID 125019578
N,N-dimethyl-3-[6-methyl-2-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-4-yl]propanamide
CID 95827163
N,N-dimethyl-3-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]propanamide
CID 110258190
4-(2-ethylpyrazol-3-yl)-6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidine
CID 110101210
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
CID 125006923
2-[5-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125007571
2-(1-propan-2-ylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117134101
2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 125019657
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110259293
5-(4-phenylphenyl)-3-(1-propan-2-ylpiperidin-3-yl)-1,2,4-oxadiazole
CID 59657771
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-pyridinyl]benzoic acid
CID 124967509

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118740326) is 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1cc(-c2ccccc2C(=O)O)nc(C2CCCN(C(C)C)C2)n1.
What is the InChIKey of 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is PVJUYRHHIRDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-10-6-7-15(12-23)19-21-14(3)11-18(22-19)16-8-4-5-9-17(16)20(24)25/h4-5,8-9,11,13,15H,6-7,10,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).