2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

C18H21FN4O4S — CID 53214953

IUPAC2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O4S/c1-22(28(26,27)14-7-5-13(19)6-8-14)12-16-20-11-15(18(24)25)17(21-16)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,25)
InChIKeyRKMJUDLHJWLUBU-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.12
Rot. Bonds6

About 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 53214953) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID53214953
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid
SMILESCN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN4O4S/c1-22(28(26,27)14-7-5-13(19)6-8-14)12-16-20-11-15(18(24)25)17(21-16)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,25)
InChIKeyRKMJUDLHJWLUBU-UHFFFAOYSA-N
XLogP2.12
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556934
2-[4-(4-Fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]pyrimidine-5-carboxylic acid
CID 139556935
2-[2-[4-(Benzenesulfonyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 144337412
2-(4-Fluorophenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669992
2-(4-Fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 42669994
2-(4-Fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 42669995
4-(4-Ethylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
CID 42670580
4-(4-Benzylpiperazin-1-yl)-2-(4-fluorophenyl)pyrimidine-5-carboxylic acid
CID 42670582
4-fluoro-N-[(5-formylpyrimidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 53214717
2-{[(4-Fluorobenzyl)(methylsulfonyl)amino]methyl}pyrimidine-5-carboxylic acid
CID 53214727
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}pyrimidine-5-carboxylic acid
CID 53214733
2-{[[(4-Fluorophenyl)sulfonyl](methyl)amino]methyl}-4-methylpyrimidine-5-carboxylic acid
CID 53214754

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid (CID 53214953) is 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is CN(Cc1ncc(C(=O)O)c(N2CCCCC2)n1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is RKMJUDLHJWLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-22(28(26,27)14-7-5-13(19)6-8-14)12-16-20-11-15(18(24)25)17(21-16)23-9-3-2-4-10-23/h5-8,11H,2-4,9-10,12H2,1H3,(H,24,25).
What are the key properties of 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 408.46 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-4-piperidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).