tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate

C13H16F3N3O3 — CID 169468114

IUPACtert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)17-6-4-5-8-9(13(14,15)16)18-7-19-10(8)20/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyWLEKBZPVGINMGD-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate

tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate (PubChem CID 169468114) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
PubChem CID169468114
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)17-6-4-5-8-9(13(14,15)16)18-7-19-10(8)20/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyWLEKBZPVGINMGD-UHFFFAOYSA-N
XLogP2.33
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate (CID 169468114) is tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
The InChIKey is WLEKBZPVGINMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-12(2,3)22-11(21)17-6-4-5-8-9(13(14,15)16)18-7-19-10(8)20/h4-5,7H,6H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate?
tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate has a molecular weight of 319.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).