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

C16H16N2O6S — CID 18442517

IUPAC1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCOC(=O)Cn1c(SC)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C16H16N2O6S/c1-23-11(19)8-18-14(20)13(12(15(21)22)17-16(18)25-2)24-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyBQEXTWXWYPEZPJ-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.42
Rot. Bonds7

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

1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (PubChem CID 18442517) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
PubChem CID18442517
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
SMILESCOC(=O)Cn1c(SC)nc(C(=O)O)c(OCc2ccccc2)c1=O
InChIInChI=1S/C16H16N2O6S/c1-23-11(19)8-18-14(20)13(12(15(21)22)17-16(18)25-2)24-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyBQEXTWXWYPEZPJ-UHFFFAOYSA-N
XLogP1.42
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(2-methoxy-2-oxoethyl)-2-methylsulfonyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 18442518
2-[3-(2-methoxy-2-oxoethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 14721779
methyl 3-(2-methylsulfanyl-4-oxoquinazolin-3-yl)propanoate
CID 9066303
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
1-ethyl-2-[1-(2-hydroxyethoxy)-3-methylsulfanylpropyl]-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 69476846
methyl 2-[2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 9309890
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
methyl 2-[2-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8540149
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The IUPAC name of 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid (CID 18442517) is 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The canonical SMILES for 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is COC(=O)Cn1c(SC)nc(C(=O)O)c(OCc2ccccc2)c1=O.
What is the InChIKey of 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
The InChIKey is BQEXTWXWYPEZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-23-11(19)8-18-14(20)13(12(15(21)22)17-16(18)25-2)24-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid?
1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid has a molecular weight of 364.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-oxoethyl)-2-methylsulfanyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylic acid is sourced from PubChem (CID 18442517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).