1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

C15H14ClN5O5S — CID 67617684

IUPAC1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccc(C#CCl)cc2)n1
InChIInChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)18-14(17-12)19-15(22)21-27(23,24)20-11-5-3-10(4-6-11)7-8-16/h3-6,9,20H,1-2H3,(H2,17,18,19,21,22)
InChIKeyRXFDTPGSRFSKIL-UHFFFAOYSA-N
MW411.83 g/mol
LogP1.52
Rot. Bonds6

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

1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 67617684) has the molecular formula C15H14ClN5O5S and a molecular weight of 411.83 g/mol. Its IUPAC name is 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID67617684
Molecular FormulaC15H14ClN5O5S
Molecular Weight411.83 g/mol
Exact Mass411.04
IUPAC Name1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccc(C#CCl)cc2)n1
InChIInChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)18-14(17-12)19-15(22)21-27(23,24)20-11-5-3-10(4-6-11)7-8-16/h3-6,9,20H,1-2H3,(H2,17,18,19,21,22)
InChIKeyRXFDTPGSRFSKIL-UHFFFAOYSA-N
XLogP1.52
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]-N-methylbenzamide
CID 139894727
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)sulfamoyl]urea
CID 21478088
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
1-(5-chloro-2-hydroxyphenyl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea;methanesulfonic acid
CID 88686342
1-[cyclopropylsulfonyl(methyl)sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 15334538
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea
CID 19695685
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 67617684) is 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccc(C#CCl)cc2)n1.
What is the InChIKey of 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is RXFDTPGSRFSKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)18-14(17-12)19-15(22)21-27(23,24)20-11-5-3-10(4-6-11)7-8-16/h3-6,9,20H,1-2H3,(H2,17,18,19,21,22).
What are the key properties of 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 411.83 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 67617684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).