N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C11H14F3N3O2S — CID 135561736

IUPACN-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,3)17-8(19)5-20-9-15-6(11(12,13)14)4-7(18)16-9/h4H,5H2,1-3H3,(H,17,19)(H,15,16,18)
InChIKeyWAFCVSPCFLLQRT-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.80
Rot. Bonds3

About N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135561736) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135561736
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC NameN-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H14F3N3O2S/c1-10(2,3)17-8(19)5-20-9-15-6(11(12,13)14)4-7(18)16-9/h4H,5H2,1-3H3,(H,17,19)(H,15,16,18)
InChIKeyWAFCVSPCFLLQRT-UHFFFAOYSA-N
XLogP1.80
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135561736) is N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is WAFCVSPCFLLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c1-10(2,3)17-8(19)5-20-9-15-6(11(12,13)14)4-7(18)16-9/h4H,5H2,1-3H3,(H,17,19)(H,15,16,18).
What are the key properties of N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 309.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135561736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).