1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea

C16H18N4O7S — CID 13455423

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2OC(C)(C)O3)n1
InChIInChI=1S/C16H18N4O7S/c1-16(2)26-9-6-5-7-10(13(9)27-16)28(22,23)20-15(21)19-14-17-11(24-3)8-12(18-14)25-4/h5-8H,1-4H3,(H2,17,18,19,20,21)
InChIKeyMZZRFJSFFBAJRQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.51
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea (PubChem CID 13455423) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
PubChem CID13455423
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2OC(C)(C)O3)n1
InChIInChI=1S/C16H18N4O7S/c1-16(2)26-9-6-5-7-10(13(9)27-16)28(22,23)20-15(21)19-14-17-11(24-3)8-12(18-14)25-4/h5-8H,1-4H3,(H2,17,18,19,20,21)
InChIKeyMZZRFJSFFBAJRQ-UHFFFAOYSA-N
XLogP1.51
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea with MolForge

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(4-methyl-3-oxo-1,4-benzoxazin-5-yl)sulfonyl]urea
CID 70368414
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 67082865
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea (CID 13455423) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cccc3c2OC(C)(C)O3)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea?
The InChIKey is MZZRFJSFFBAJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-16(2)26-9-6-5-7-10(13(9)27-16)28(22,23)20-15(21)19-14-17-11(24-3)8-12(18-14)25-4/h5-8H,1-4H3,(H2,17,18,19,20,21).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea has a molecular weight of 410.41 g/mol, XLogP of 1.51, 5 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-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea is sourced from PubChem (CID 13455423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).