(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

C14H18N2O5S — CID 171940355

IUPAC(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOc1ncc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(OC)n1
InChIInChI=1S/C14H18N2O5S/c1-20-13-11(7-15-14(16-13)21-2)12(17)8-5-9-3-4-10(6-8)22(9,18)19/h7-10H,3-6H2,1-2H3
InChIKeyXXFHKKZMYNMZBS-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.03
Rot. Bonds4

About (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone

(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171940355) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171940355
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCOc1ncc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(OC)n1
InChIInChI=1S/C14H18N2O5S/c1-20-13-11(7-15-14(16-13)21-2)12(17)8-5-9-3-4-10(6-8)22(9,18)19/h7-10H,3-6H2,1-2H3
InChIKeyXXFHKKZMYNMZBS-UHFFFAOYSA-N
XLogP1.03
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

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Related Compounds

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethoxypyrimidin-5-yl)methanone
CID 171940358
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
CID 102421117
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950619
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171943861
(2,4-difluoro-5-methylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947652
3-(2,4-dimethoxypyrimidin-5-yl)-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171974031
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941789

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171940355) is (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is COc1ncc(C(=O)C2CC3CCC(C2)S3(=O)=O)c(OC)n1.
What is the InChIKey of (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is XXFHKKZMYNMZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-20-13-11(7-15-14(16-13)21-2)12(17)8-5-9-3-4-10(6-8)22(9,18)19/h7-10H,3-6H2,1-2H3.
What are the key properties of (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 326.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxypyrimidin-5-yl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).