4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid

C18H21N3O5S — CID 100802354

IUPAC4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)ncc1C(=O)O
InChIInChI=1S/C18H21N3O5S/c1-13-16(18(22)23)11-19-17(20-13)12-26-14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3,(H,22,23)
InChIKeyZNTXZRQIXWSODB-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.24
Rot. Bonds6

About 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid

4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 100802354) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID100802354
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)ncc1C(=O)O
InChIInChI=1S/C18H21N3O5S/c1-13-16(18(22)23)11-19-17(20-13)12-26-14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3,(H,22,23)
InChIKeyZNTXZRQIXWSODB-UHFFFAOYSA-N
XLogP2.24
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948
4-pyrrolidin-1-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214919
4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
CID 60596973
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
2-[(4-methylphenoxy)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 46647466
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 29096991
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 146099349
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
4-morpholin-4-yl-2-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 53214993

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 100802354) is 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid is Cc1nc(COc2ccc(S(=O)(=O)N3CCCCC3)cc2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZNTXZRQIXWSODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13-16(18(22)23)11-19-17(20-13)12-26-14-5-7-15(8-6-14)27(24,25)21-9-3-2-4-10-21/h5-8,11H,2-4,9-10,12H2,1H3,(H,22,23).
What are the key properties of 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-piperidin-1-ylsulfonylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 100802354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).