methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate

C14H15F3N6O7S — CID 70232652

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(F)(F)F)=NC1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H15F3N6O7S/c1-28-8-6-9(29-2)20-10(19-8)21-11(24)22-31(26,27)12-18-7(14(15,16)17)4-5-23(12)13(25)30-3/h4-6,12H,1-3H3,(H2,19,20,21,22,24)
InChIKeyBESLEXCXKOKHKH-UHFFFAOYSA-N
MW468.37 g/mol
LogP0.83
Rot. Bonds5

About methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate (PubChem CID 70232652) has the molecular formula C14H15F3N6O7S and a molecular weight of 468.37 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate
PubChem CID70232652
Molecular FormulaC14H15F3N6O7S
Molecular Weight468.37 g/mol
Exact Mass468.07
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate
SMILESCOC(=O)N1C=CC(C(F)(F)F)=NC1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C14H15F3N6O7S/c1-28-8-6-9(29-2)20-10(19-8)21-11(24)22-31(26,27)12-18-7(14(15,16)17)4-5-23(12)13(25)30-3/h4-6,12H,1-3H3,(H2,19,20,21,22,24)
InChIKeyBESLEXCXKOKHKH-UHFFFAOYSA-N
XLogP0.83
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate (CID 70232652) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate is COC(=O)N1C=CC(C(F)(F)F)=NC1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate?
The InChIKey is BESLEXCXKOKHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O7S/c1-28-8-6-9(29-2)20-10(19-8)21-11(24)22-31(26,27)12-18-7(14(15,16)17)4-5-23(12)13(25)30-3/h4-6,12H,1-3H3,(H2,19,20,21,22,24).
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate has a molecular weight of 468.37 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(trifluoromethyl)-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 70232652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).