2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

C14H15N3O5S — CID 53214761

IUPAC2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H15N3O5S/c1-23(21,22)17(8-10-5-3-2-4-6-10)9-12-15-7-11(14(19)20)13(18)16-12/h2-7H,8-9H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyLKMYKYBDZVYAAV-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.43
Rot. Bonds6

About 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid

2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 53214761) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID53214761
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H15N3O5S/c1-23(21,22)17(8-10-5-3-2-4-6-10)9-12-15-7-11(14(19)20)13(18)16-12/h2-7H,8-9H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyLKMYKYBDZVYAAV-UHFFFAOYSA-N
XLogP0.43
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323
2-(2-aminopropyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 83699172
2-[(4-bromophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 62021303
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)methanesulfonamide
CID 135592194
2-[(2-bromophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 66144099
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134
N,N-dibenzyl-2-[benzyl(methylsulfonyl)amino]acetamide
CID 126109198
2-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]-4-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 53214985
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
3-[benzyl(methylsulfonyl)amino]-N-methyl-N-phenylpropanamide
CID 113138673
2-[benzyl(ethyl)sulfamoyl]propanoic acid
CID 54947324
2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523309

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 53214761) is 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is CS(=O)(=O)N(Cc1ccccc1)Cc1ncc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LKMYKYBDZVYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-23(21,22)17(8-10-5-3-2-4-6-10)9-12-15-7-11(14(19)20)13(18)16-12/h2-7H,8-9H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid?
2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 337.36 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methylsulfonyl)amino]methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 53214761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).