ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate

C17H21N3O7S — CID 54741201

IUPACethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(OC)cccc2N(C)S(C)(=O)=O)n(C)c(=O)c1O
InChIInChI=1S/C17H21N3O7S/c1-6-27-17(23)13-14(21)16(22)19(2)15(18-13)12-10(20(3)28(5,24)25)8-7-9-11(12)26-4/h7-9,21H,6H2,1-5H3
InChIKeyAGDNHGJLLVGERC-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.73
Rot. Bonds6

About ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 54741201) has the molecular formula C17H21N3O7S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID54741201
Molecular FormulaC17H21N3O7S
Molecular Weight411.44 g/mol
Exact Mass411.11
IUPAC Nameethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(-c2c(OC)cccc2N(C)S(C)(=O)=O)n(C)c(=O)c1O
InChIInChI=1S/C17H21N3O7S/c1-6-27-17(23)13-14(21)16(22)19(2)15(18-13)12-10(20(3)28(5,24)25)8-7-9-11(12)26-4/h7-9,21H,6H2,1-5H3
InChIKeyAGDNHGJLLVGERC-UHFFFAOYSA-N
XLogP0.73
TPSA128.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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ethyl 5-methoxy-1-methyl-2-[methyl-[(1R)-1-phenylethyl]amino]-6-oxopyrimidine-4-carboxylate
CID 165153078
ethyl 1-(4-methoxyphenyl)-5-[methyl(methylsulfonyl)amino]pyrazole-4-carboxylate
CID 10570059
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate (CID 54741201) is ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(-c2c(OC)cccc2N(C)S(C)(=O)=O)n(C)c(=O)c1O.
What is the InChIKey of ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is AGDNHGJLLVGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7S/c1-6-27-17(23)13-14(21)16(22)19(2)15(18-13)12-10(20(3)28(5,24)25)8-7-9-11(12)26-4/h7-9,21H,6H2,1-5H3.
What are the key properties of ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 54741201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).