1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea

C16H16N4O4S2 — CID 70449885

IUPAC1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2SCC=C3)n1
InChIInChI=1S/C16H16N4O4S2/c1-10-9-13(24-2)18-15(17-10)19-16(21)20-26(22,23)12-7-3-5-11-6-4-8-25-14(11)12/h3-7,9H,8H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyYAMLSFOLOSQARP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.42
Rot. Bonds4

About 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea

1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea (PubChem CID 70449885) has the molecular formula C16H16N4O4S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea
PubChem CID70449885
Molecular FormulaC16H16N4O4S2
Molecular Weight392.46 g/mol
Exact Mass392.06
IUPAC Name1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2SCC=C3)n1
InChIInChI=1S/C16H16N4O4S2/c1-10-9-13(24-2)18-15(17-10)19-16(21)20-26(22,23)12-7-3-5-11-6-4-8-25-14(11)12/h3-7,9H,8H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyYAMLSFOLOSQARP-UHFFFAOYSA-N
XLogP2.42
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-pyrazol-1-ylphenyl)sulfonylurea
CID 13489833
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenyl]sulfonylurea
CID 13489830
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830
1-[[2-(2-fluoro-1-hydroxyethyl)-3-pyridinyl]sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 19377379
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-[(4-chloro-1,3-thiazol-5-yl)sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13228698
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-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea?
The IUPAC name of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea (CID 70449885) is 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea.
What is the SMILES notation for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea?
The canonical SMILES for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea is COc1cc(C)nc(NC(=O)NS(=O)(=O)c2cccc3c2SCC=C3)n1.
What is the InChIKey of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea?
The InChIKey is YAMLSFOLOSQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S2/c1-10-9-13(24-2)18-15(17-10)19-16(21)20-26(22,23)12-7-3-5-11-6-4-8-25-14(11)12/h3-7,9H,8H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea?
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea has a molecular weight of 392.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea is sourced from PubChem (CID 70449885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).