2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid

C18H21FN4O5S — CID 53214985

IUPAC2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C18H21FN4O5S/c1-29(26,27)23(11-13-2-4-14(19)5-3-13)12-16-20-10-15(18(24)25)17(21-16)22-6-8-28-9-7-22/h2-5,10H,6-9,11-12H2,1H3,(H,24,25)
InChIKeyOKDHDVCTUMPFEY-UHFFFAOYSA-N
MW424.45 g/mol
LogP1.11
Rot. Bonds7

About 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid

2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 53214985) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID53214985
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCOCC2)n1
InChIInChI=1S/C18H21FN4O5S/c1-29(26,27)23(11-13-2-4-14(19)5-3-13)12-16-20-10-15(18(24)25)17(21-16)22-6-8-28-9-7-22/h2-5,10H,6-9,11-12H2,1H3,(H,24,25)
InChIKeyOKDHDVCTUMPFEY-UHFFFAOYSA-N
XLogP1.11
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid (CID 53214985) is 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid is CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1ncc(C(=O)O)c(N2CCOCC2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is OKDHDVCTUMPFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-29(26,27)23(11-13-2-4-14(19)5-3-13)12-16-20-10-15(18(24)25)17(21-16)22-6-8-28-9-7-22/h2-5,10H,6-9,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid?
2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 424.45 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).