2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid

C17H19N3O4S — CID 125014808

IUPAC2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCS(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-7-6-12(10-20)8-13-9-16(19-11-18-13)14-4-2-3-5-15(14)17(21)22/h2-5,9,11-12H,6-8,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWPDPVUNEVBBUAC-LBPRGKRZSA-N
MW361.42 g/mol
LogP1.67
Rot. Bonds5

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

2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (PubChem CID 125014808) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
PubChem CID125014808
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
SMILESCS(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1
InChIInChI=1S/C17H19N3O4S/c1-25(23,24)20-7-6-12(10-20)8-13-9-16(19-11-18-13)14-4-2-3-5-15(14)17(21)22/h2-5,9,11-12H,6-8,10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyWPDPVUNEVBBUAC-LBPRGKRZSA-N
XLogP1.67
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[[(3S)-1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124946428
2-[6-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 125014558
2-[6-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidin-4-yl]benzoic acid
CID 118741461
4-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124972485
4-(5-methyl-1H-pyrazol-3-yl)-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine
CID 110101299
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidine
CID 125001125
4-[(1-methylsulfonylpyrrolidin-3-yl)methyl]-6-(1H-pyrazol-5-yl)pyrimidine
CID 110101300
4-(2-methylpyrazol-3-yl)-6-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine
CID 110101295
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrazol-5-yl)pyrimidine
CID 110101065
4-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]pyrimidine
CID 124995645
2-[2-methyl-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]benzoic acid
CID 155900548
2-[3-[[1-(dimethylsulfamoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120233

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid (CID 125014808) is 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is CS(=O)(=O)N1CC[C@@H](Cc2cc(-c3ccccc3C(=O)O)ncn2)C1.
What is the InChIKey of 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is WPDPVUNEVBBUAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-25(23,24)20-7-6-12(10-20)8-13-9-16(19-11-18-13)14-4-2-3-5-15(14)17(21)22/h2-5,9,11-12H,6-8,10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid?
2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 125014808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).