1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea

C12H19N5O7S2 — CID 174284655

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)CC=CN(C)S(C)(=O)=O)n1
InChIInChI=1S/C12H19N5O7S2/c1-17(25(4,19)20)6-5-7-26(21,22)16-12(18)15-11-13-9(23-2)8-10(14-11)24-3/h5-6,8H,7H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyRAWAJSBBMFOFQX-UHFFFAOYSA-N
MW409.45 g/mol
LogP-0.65
Rot. Bonds8

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea (PubChem CID 174284655) has the molecular formula C12H19N5O7S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
PubChem CID174284655
Molecular FormulaC12H19N5O7S2
Molecular Weight409.45 g/mol
Exact Mass409.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)CC=CN(C)S(C)(=O)=O)n1
InChIInChI=1S/C12H19N5O7S2/c1-17(25(4,19)20)6-5-7-26(21,22)16-12(18)15-11-13-9(23-2)8-10(14-11)24-3/h5-6,8H,7H2,1-4H3,(H2,13,14,15,16,18)
InChIKeyRAWAJSBBMFOFQX-UHFFFAOYSA-N
XLogP-0.65
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
1-[cyclopropylsulfonyl(methyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 15334538
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-[ethyl(methylsulfonyl)amino]-2-pyridinyl]sulfonyl]urea
CID 19977699
[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 22074860
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 155345882
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
CID 21478088
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea (CID 174284655) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)CC=CN(C)S(C)(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea?
The InChIKey is RAWAJSBBMFOFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O7S2/c1-17(25(4,19)20)6-5-7-26(21,22)16-12(18)15-11-13-9(23-2)8-10(14-11)24-3/h5-6,8H,7H2,1-4H3,(H2,13,14,15,16,18).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea has a molecular weight of 409.45 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea is sourced from PubChem (CID 174284655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).