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

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

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Related Compounds

1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442517
2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
7-iodo-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 91216154
2-ethyl-5-oxo-6-phenylmethoxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylic acid
CID 69480779
methyl 2-(3-benzyl-2,4-dioxoquinazolin-1-yl)acetate
CID 154831058
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126984
5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126863
1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 69476846
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506

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).