1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

C13H16N6O7S2 — CID 21466994

IUPAC1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nccc(N)c2S(C)(=O)=O)n1
InChIInChI=1S/C13H16N6O7S2/c1-25-8-6-9(26-2)17-12(16-8)18-13(20)19-28(23,24)11-10(27(3,21)22)7(14)4-5-15-11/h4-6H,1-3H3,(H2,14,15)(H2,16,17,18,19,20)
InChIKeyKOWSHYPVSRUXFW-UHFFFAOYSA-N
MW432.44 g/mol
LogP-0.62
Rot. Bonds6

About 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 21466994) has the molecular formula C13H16N6O7S2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID21466994
Molecular FormulaC13H16N6O7S2
Molecular Weight432.44 g/mol
Exact Mass432.05
IUPAC Name1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nccc(N)c2S(C)(=O)=O)n1
InChIInChI=1S/C13H16N6O7S2/c1-25-8-6-9(26-2)17-12(16-8)18-13(20)19-28(23,24)11-10(27(3,21)22)7(14)4-5-15-11/h4-6H,1-3H3,(H2,14,15)(H2,16,17,18,19,20)
InChIKeyKOWSHYPVSRUXFW-UHFFFAOYSA-N
XLogP-0.62
TPSA192.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea with MolForge

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-[ethyl(methylsulfonyl)amino]-2-pyridinyl]sulfonyl]urea
CID 19977699
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 51030996
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
1-(4,6-dimethoxypyrimidin-2-yl)-3-imidazo[1,2-a]pyridin-3-ylsulfonylurea
CID 14421814
ethyl 3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-(pyridin-2-ylmethyl)pyrazole-4-carboxylate
CID 19839496

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 21466994) is 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2nccc(N)c2S(C)(=O)=O)n1.
What is the InChIKey of 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is KOWSHYPVSRUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O7S2/c1-25-8-6-9(26-2)17-12(16-8)18-13(20)19-28(23,24)11-10(27(3,21)22)7(14)4-5-15-11/h4-6H,1-3H3,(H2,14,15)(H2,16,17,18,19,20).
What are the key properties of 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 432.44 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-methylsulfonyl-2-pyridinyl)sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 21466994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).