methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate

C13H16F3N3O4S — CID 139519570

IUPACmethyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(C(F)(F)F)nc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C13H16F3N3O4S/c1-12(2,10(20)23-3)8-6-9(13(14,15)16)18-11(17-8)19-24(21,22)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyUKHVZDMPNSEFJB-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate

methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate (PubChem CID 139519570) has the molecular formula C13H16F3N3O4S and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
PubChem CID139519570
Molecular FormulaC13H16F3N3O4S
Molecular Weight367.35 g/mol
Exact Mass367.08
IUPAC Namemethyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(C(F)(F)F)nc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C13H16F3N3O4S/c1-12(2,10(20)23-3)8-6-9(13(14,15)16)18-11(17-8)19-24(21,22)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyUKHVZDMPNSEFJB-UHFFFAOYSA-N
XLogP1.85
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate (CID 139519570) is methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(C(F)(F)F)nc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?
The InChIKey is UKHVZDMPNSEFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4S/c1-12(2,10(20)23-3)8-6-9(13(14,15)16)18-11(17-8)19-24(21,22)7-4-5-7/h6-7H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate?
methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate has a molecular weight of 367.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclopropylsulfonylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate is sourced from PubChem (CID 139519570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).