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

C18H30N10O14S4 — CID 19607508

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1
InChIInChI=1S/2C9H15N5O7S2/c2*1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h2*5H,1-4H3,(H2,10,11,12,13,15)
InChIKeyNJVYFNFXWSLURE-UHFFFAOYSA-N
MW738.76 g/mol
LogP-2.50
Rot. Bonds12

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

1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea (PubChem CID 19607508) has the molecular formula C18H30N10O14S4 and a molecular weight of 738.76 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
PubChem CID19607508
Molecular FormulaC18H30N10O14S4
Molecular Weight738.76 g/mol
Exact Mass738.08
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1
InChIInChI=1S/2C9H15N5O7S2/c2*1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h2*5H,1-4H3,(H2,10,11,12,13,15)
InChIKeyNJVYFNFXWSLURE-UHFFFAOYSA-N
XLogP-2.50
TPSA313.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 5-2.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Related Compounds

1-[cyclopropylsulfonyl(methyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 15334538
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-[methyl(methylsulfonyl)amino]prop-2-enylsulfonyl]urea
CID 174284655
2-chloro-6-nitro-3-phenoxyaniline;1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 70140389
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide
CID 67617129
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
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

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea (CID 19607508) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
The InChIKey is NJVYFNFXWSLURE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15N5O7S2/c2*1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h2*5H,1-4H3,(H2,10,11,12,13,15).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea has a molecular weight of 738.76 g/mol, XLogP of -2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea is sourced from PubChem (CID 19607508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).