ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate

C14H21N5O5S — CID 70417290

IUPACethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate
SMILESCCOC(=O)C(=C(C)NC)S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C14H21N5O5S/c1-6-24-12(20)11(10(4)15-5)25(22,23)19-14(21)18-13-16-8(2)7-9(3)17-13/h7,15H,6H2,1-5H3,(H2,16,17,18,19,21)
InChIKeyCUQUJICGBGRWRP-UHFFFAOYSA-N
MW371.42 g/mol
LogP0.56
Rot. Bonds6

About ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate

ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate (PubChem CID 70417290) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate
PubChem CID70417290
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Nameethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate
SMILESCCOC(=O)C(=C(C)NC)S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
InChIInChI=1S/C14H21N5O5S/c1-6-24-12(20)11(10(4)15-5)25(22,23)19-14(21)18-13-16-8(2)7-9(3)17-13/h7,15H,6H2,1-5H3,(H2,16,17,18,19,21)
InChIKeyCUQUJICGBGRWRP-UHFFFAOYSA-N
XLogP0.56
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(methylamino)-4-oxopent-2-en-3-yl]sulfonylurea
CID 70490365
ethyl N-(4,6-dimethylpyrimidin-2-yl)carbamate
CID 51056605
1-(4,6-dimethylpyrimidin-2-yl)-3-(dimethylsulfamoyl)urea
CID 13191141
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
CID 67865257
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537652
ethyl 3-[(4-chloro-6-methylpyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155567683
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809
ethyl 2-cyano-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoate
CID 4155297

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate?
The IUPAC name of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate (CID 70417290) is ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate.
What is the SMILES notation for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate?
The canonical SMILES for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate is CCOC(=O)C(=C(C)NC)S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate?
The InChIKey is CUQUJICGBGRWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5S/c1-6-24-12(20)11(10(4)15-5)25(22,23)19-14(21)18-13-16-8(2)7-9(3)17-13/h7,15H,6H2,1-5H3,(H2,16,17,18,19,21).
What are the key properties of ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate?
ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate has a molecular weight of 371.42 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-3-(methylamino)but-2-enoate is sourced from PubChem (CID 70417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).