tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid

C11H14F3N3O2 — CID 67282646

IUPACtert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid
SMILESCc1ncc(N(C(=O)O)C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-6-15-5-7(8(16-6)11(12,13)14)17(9(18)19)10(2,3)4/h5H,1-4H3,(H,18,19)
InChIKeyWHPLLXFYQVJWOC-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid

tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid (PubChem CID 67282646) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid
PubChem CID67282646
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nametert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid
SMILESCc1ncc(N(C(=O)O)C(C)(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C11H14F3N3O2/c1-6-15-5-7(8(16-6)11(12,13)14)17(9(18)19)10(2,3)4/h5H,1-4H3,(H,18,19)
InChIKeyWHPLLXFYQVJWOC-UHFFFAOYSA-N
XLogP3.09
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid (CID 67282646) is tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid is Cc1ncc(N(C(=O)O)C(C)(C)C)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid?
The InChIKey is WHPLLXFYQVJWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-6-15-5-7(8(16-6)11(12,13)14)17(9(18)19)10(2,3)4/h5H,1-4H3,(H,18,19).
What are the key properties of tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid?
tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid has a molecular weight of 277.25 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-methyl-4-(trifluoromethyl)pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 67282646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).