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

C15H14ClN5O5S — CID 19695685

IUPAC1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea
SMILESCOc1cc(OC)nc(NC(=O)N(c2ccccc2C#CCl)S(N)(=O)=O)n1
InChIInChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)19-14(18-12)20-15(22)21(27(17,23)24)11-6-4-3-5-10(11)7-8-16/h3-6,9H,1-2H3,(H2,17,23,24)(H,18,19,20,22)
InChIKeyOAMIUVSADVDLMS-UHFFFAOYSA-N
MW411.83 g/mol
LogP1.28
Rot. Bonds5

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

1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea (PubChem CID 19695685) has the molecular formula C15H14ClN5O5S and a molecular weight of 411.83 g/mol. Its IUPAC name is 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea.

Molecular Properties

Compound Name1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea
PubChem CID19695685
Molecular FormulaC15H14ClN5O5S
Molecular Weight411.83 g/mol
Exact Mass411.04
IUPAC Name1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea
SMILESCOc1cc(OC)nc(NC(=O)N(c2ccccc2C#CCl)S(N)(=O)=O)n1
InChIInChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)19-14(18-12)20-15(22)21(27(17,23)24)11-6-4-3-5-10(11)7-8-16/h3-6,9H,1-2H3,(H2,17,23,24)(H,18,19,20,22)
InChIKeyOAMIUVSADVDLMS-UHFFFAOYSA-N
XLogP1.28
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]-N,N-dimethylprop-2-ynamide
CID 67645131
1-[2-(3-ethoxyprop-1-ynyl)phenyl]-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-sulfamoylurea
CID 19695695
1-[[4-(2-chloroethynyl)phenyl]sulfamoyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 67617684
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
N-(4,6-dimethoxypyrimidin-2-yl)-2,6-dihydroxybenzamide
CID 107689719
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl-pyridin-2-ylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 70472433
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
methyl 5-[(6-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
CID 88691243
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
N-(4,6-dimethoxypyrimidin-2-yl)-2-phenylpropanamide
CID 71620621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea?
The IUPAC name of 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea (CID 19695685) is 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea.
What is the SMILES notation for 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea?
The canonical SMILES for 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea is COc1cc(OC)nc(NC(=O)N(c2ccccc2C#CCl)S(N)(=O)=O)n1.
What is the InChIKey of 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea?
The InChIKey is OAMIUVSADVDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O5S/c1-25-12-9-13(26-2)19-14(18-12)20-15(22)21(27(17,23)24)11-6-4-3-5-10(11)7-8-16/h3-6,9H,1-2H3,(H2,17,23,24)(H,18,19,20,22).
What are the key properties of 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea?
1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea has a molecular weight of 411.83 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroethynyl)phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)-1-sulfamoylurea is sourced from PubChem (CID 19695685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).