1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid

C16H16N2O8S — CID 18442518

IUPAC1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCOC(=O)Cn1c(S(C)(=O)=O)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C16H16N2O8S/c1-25-11(19)8-18-14(20)13(26-9-10-6-4-3-5-7-10)12(15(21)22)17-16(18)27(2,23)24/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyYHPMKHLQEIQZBM-UHFFFAOYSA-N
MW396.38 g/mol
LogP0.10
Rot. Bonds7

About 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid

1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (PubChem CID 18442518) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
PubChem CID18442518
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Name1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCOC(=O)Cn1c(S(C)(=O)=O)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C16H16N2O8S/c1-25-11(19)8-18-14(20)13(26-9-10-6-4-3-5-7-10)12(15(21)22)17-16(18)27(2,23)24/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyYHPMKHLQEIQZBM-UHFFFAOYSA-N
XLogP0.10
TPSA141.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (CID 18442518) is 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is COC(=O)Cn1c(S(C)(=O)=O)nc(C(=O)O)c(OCc2ccccc2)c1=O.
What is the InChIKey of 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The InChIKey is YHPMKHLQEIQZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c1-25-11(19)8-18-14(20)13(26-9-10-6-4-3-5-7-10)12(15(21)22)17-16(18)27(2,23)24/h3-7H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid has a molecular weight of 396.38 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 18442518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).