tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate

C14H17F3N4O3 — CID 67103411

IUPACtert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate
SMILESCN1C(=O)N(c2nccc(C(F)(F)F)n2)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N4O3/c1-13(2,3)24-10(22)8-7-21(12(23)20(8)4)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyLLRONQRQVSQGLY-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate

tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate (PubChem CID 67103411) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate
PubChem CID67103411
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Nametert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate
SMILESCN1C(=O)N(c2nccc(C(F)(F)F)n2)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C14H17F3N4O3/c1-13(2,3)24-10(22)8-7-21(12(23)20(8)4)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3
InChIKeyLLRONQRQVSQGLY-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate (CID 67103411) is tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate is CN1C(=O)N(c2nccc(C(F)(F)F)n2)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate?
The InChIKey is LLRONQRQVSQGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-13(2,3)24-10(22)8-7-21(12(23)20(8)4)11-18-6-5-9(19-11)14(15,16)17/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate?
tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxylate is sourced from PubChem (CID 67103411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).