1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

C16H19ClN4O4S — CID 67908509

IUPAC1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2CCCO)n1
InChIInChI=1S/C16H19ClN4O4S/c1-10-9-11(2)19-15(18-10)20-16(23)21-26(24,25)14-12(6-4-8-22)5-3-7-13(14)17/h3,5,7,9,22H,4,6,8H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyYKMCOFQDIGZNEH-UHFFFAOYSA-N
MW398.87 g/mol
LogP2.18
Rot. Bonds6

About 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea

1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (PubChem CID 67908509) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
PubChem CID67908509
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea
SMILESCc1cc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2CCCO)n1
InChIInChI=1S/C16H19ClN4O4S/c1-10-9-11(2)19-15(18-10)20-16(23)21-26(24,25)14-12(6-4-8-22)5-3-7-13(14)17/h3,5,7,9,22H,4,6,8H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyYKMCOFQDIGZNEH-UHFFFAOYSA-N
XLogP2.18
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-6-(2-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 67825201
1-(4,6-dimethylpyrimidin-2-yl)-3-(dimethylsulfamoyl)urea
CID 13191141
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
1-[2-chloro-6-(1-fluoroethyl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 19912242
methyl 4-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
CID 13342723
1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
CID 14014028
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
1-(4,6-dimethylpyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377400
3-chloro-2-cyano-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 154752634
ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155567683

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The IUPAC name of 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea (CID 67908509) is 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2c(Cl)cccc2CCCO)n1.
What is the InChIKey of 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
The InChIKey is YKMCOFQDIGZNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S/c1-10-9-11(2)19-15(18-10)20-16(23)21-26(24,25)14-12(6-4-8-22)5-3-7-13(14)17/h3,5,7,9,22H,4,6,8H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea?
1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea has a molecular weight of 398.87 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(3-hydroxypropyl)phenyl]sulfonyl-3-(4,6-dimethylpyrimidin-2-yl)urea is sourced from PubChem (CID 67908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).