1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea

C15H18N4O5S2 — CID 13057427

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CSC)n1
InChIInChI=1S/C15H18N4O5S2/c1-23-12-8-13(24-2)17-14(16-12)18-15(20)19-26(21,22)11-7-5-4-6-10(11)9-25-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyBNWUFVLMKWJYMU-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.87
Rot. Bonds7

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea

1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea (PubChem CID 13057427) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
PubChem CID13057427
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CSC)n1
InChIInChI=1S/C15H18N4O5S2/c1-23-12-8-13(24-2)17-14(16-12)18-15(20)19-26(21,22)11-7-5-4-6-10(11)9-25-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19,20)
InChIKeyBNWUFVLMKWJYMU-UHFFFAOYSA-N
XLogP1.87
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
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CID 13366185
1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 67082865
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
CID 13455423
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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea (CID 13057427) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CSC)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea?
The InChIKey is BNWUFVLMKWJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-23-12-8-13(24-2)17-14(16-12)18-15(20)19-26(21,22)11-7-5-4-6-10(11)9-25-3/h4-8H,9H2,1-3H3,(H2,16,17,18,19,20).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea?
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea has a molecular weight of 398.47 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea is sourced from PubChem (CID 13057427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).