2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid

C18H21N3O4S — CID 155900548

IUPAC2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H21N3O4S/c1-12-19-16(13-7-9-21(10-8-13)26(2,24)25)11-17(20-12)14-5-3-4-6-15(14)18(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,22,23)
InChIKeyFJSYIZQITWJQCI-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.29
Rot. Bonds4

About 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid

2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 155900548) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
PubChem CID155900548
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)cc(C2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C18H21N3O4S/c1-12-19-16(13-7-9-21(10-8-13)26(2,24)25)11-17(20-12)14-5-3-4-6-15(14)18(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,22,23)
InChIKeyFJSYIZQITWJQCI-UHFFFAOYSA-N
XLogP2.29
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid (CID 155900548) is 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid is Cc1nc(-c2ccccc2C(=O)O)cc(C2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is FJSYIZQITWJQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-19-16(13-7-9-21(10-8-13)26(2,24)25)11-17(20-12)14-5-3-4-6-15(14)18(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid?
2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 155900548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).