1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

C14H14Cl2N4O4S — CID 13364616

IUPAC1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(Cl)Cl)n1
InChIInChI=1S/C14H14Cl2N4O4S/c1-8-7-11(24-2)18-13(17-8)19-14(21)20-25(22,23)10-6-4-3-5-9(10)12(15)16/h3-7,12H,1-2H3,(H2,17,18,19,20,21)
InChIKeyNJMJFZJOSHKJHD-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (PubChem CID 13364616) has the molecular formula C14H14Cl2N4O4S and a molecular weight of 405.26 g/mol. Its IUPAC name is 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
PubChem CID13364616
Molecular FormulaC14H14Cl2N4O4S
Molecular Weight405.26 g/mol
Exact Mass404.01
IUPAC Name1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCOc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(Cl)Cl)n1
InChIInChI=1S/C14H14Cl2N4O4S/c1-8-7-11(24-2)18-13(17-8)19-14(21)20-25(22,23)10-6-4-3-5-9(10)12(15)16/h3-7,12H,1-2H3,(H2,17,18,19,20,21)
InChIKeyNJMJFZJOSHKJHD-UHFFFAOYSA-N
XLogP2.78
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
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-[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-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-[[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-methoxy-6-methylpyrimidin-2-yl)-3-(2H-thiochromen-8-ylsulfonyl)urea
CID 70449885
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (CID 13364616) is 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(Cl)Cl)n1.
What is the InChIKey of 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The InChIKey is NJMJFZJOSHKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O4S/c1-8-7-11(24-2)18-13(17-8)19-14(21)20-25(22,23)10-6-4-3-5-9(10)12(15)16/h3-7,12H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea has a molecular weight of 405.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 13364616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).