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

C20H25N3O2 — CID 125019657

IUPAC2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-11-7-6-10-19(23)18-12-17(21-14(3)22-18)15-8-4-5-9-16(15)20(24)25/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyXXNKJZQZECMLMX-IBGZPJMESA-N
MW339.44 g/mol
LogP4.09
Rot. Bonds4

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

2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (PubChem CID 125019657) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
PubChem CID125019657
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1
InChIInChI=1S/C20H25N3O2/c1-13(2)23-11-7-6-10-19(23)18-12-17(21-14(3)22-18)15-8-4-5-9-16(15)20(24)25/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyXXNKJZQZECMLMX-IBGZPJMESA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid
CID 124971538
2-[3-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]propanoylamino]acetic acid
CID 95827139
2-[6-[(3S)-1-acetylpiperidin-3-yl]-2-methylpyrimidin-4-yl]benzoic acid
CID 125006923
2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 155900548
2-[6-methyl-2-(1-propan-2-ylpiperidin-3-yl)pyrimidin-4-yl]benzoic acid
CID 118740326
(2S)-2-phenyl-1-propan-2-ylpiperidine
CID 140931618
2-[6-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2-methylpyrimidin-4-yl]-4-fluorobenzoic acid
CID 125026091
3-[2-methyl-6-(1-propan-2-ylpyrrolidin-2-yl)pyrimidin-4-yl]-N-(1H-pyrazol-4-yl)propanamide
CID 110258139
2-methyl-4-[(2R)-1-methylpiperidin-2-yl]-6-(2-propan-2-ylpyrazol-3-yl)pyrimidine
CID 124994880
3-[6-methyl-2-(1-propan-2-ylpiperidin-2-yl)pyrimidin-4-yl]propanoic acid
CID 110256786
[2-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110099532
[(2S)-2-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 124964204

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid (CID 125019657) is 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is Cc1nc(-c2ccccc2C(=O)O)cc([C@@H]2CCCCN2C(C)C)n1.
What is the InChIKey of 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
The InChIKey is XXNKJZQZECMLMX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)23-11-7-6-10-19(23)18-12-17(21-14(3)22-18)15-8-4-5-9-16(15)20(24)25/h4-5,8-9,12-13,19H,6-7,10-11H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid?
2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[(2S)-1-propan-2-ylpiperidin-2-yl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 125019657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).