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

C20H25N3O2 — CID 118740399

IUPAC4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)cc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-11-18(21-14(3)22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyGFQBNCDTJFMWIX-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.74
Rot. Bonds4

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

4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 118740399) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
PubChem CID118740399
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)cc(C2CCCN(C(C)C)C2)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-11-18(21-14(3)22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyGFQBNCDTJFMWIX-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

5-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]pyridine-3-carboxylic acid
CID 110112089
4-methyl-2-[2-methyl-6-[(3R)-1-propan-2-ylpiperidin-3-yl]pyrimidin-4-yl]-1,3-thiazole
CID 124959081
2-[1-(4-methylbenzoyl)piperidin-4-yl]-4-(1-propan-2-ylpiperidin-3-yl)-1H-pyrimidin-6-one
CID 136797247
2-(1-propan-2-ylpiperidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 117134101
2-methyl-4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-(1H-pyrazol-5-yl)pyrimidine
CID 125005686
5-[3-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 124960571
2,2-dimethyl-1-[(3R)-3-[2-methyl-6-(2-propan-2-ylpyrazol-3-yl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 124947365
2-methyl-4-(2-propan-2-ylpyrazol-3-yl)-6-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrimidine
CID 124989938
4-[2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6-methylpyrimidin-4-yl]benzoic acid
CID 110120422
3-[2-methyl-6-[(3S)-1-methylsulfonylpyrrolidin-3-yl]pyrimidin-4-yl]benzoic acid
CID 125014260
4-[6-methyl-2-(1-methylsulfonylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 110112211
2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid (CID 118740399) is 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is Cc1nc(-c2ccc(C(=O)O)cc2)cc(C2CCCN(C(C)C)C2)n1.
What is the InChIKey of 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is GFQBNCDTJFMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-10-4-5-17(12-23)19-11-18(21-14(3)22-19)15-6-8-16(9-7-15)20(24)25/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid?
4-[2-methyl-6-(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 4-[2-methyl-6-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 118740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).