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

C14H18F3N3O3 — CID 170491077

IUPACtert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-7-5-4-6-9-10(14(15,16)17)19-8-20-11(9)21/h4,6,8H,5,7H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyFUAGFWRBSLOUCU-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.72
Rot. Bonds4

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

tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate (PubChem CID 170491077) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate
PubChem CID170491077
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Nametert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-7-5-4-6-9-10(14(15,16)17)19-8-20-11(9)21/h4,6,8H,5,7H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyFUAGFWRBSLOUCU-UHFFFAOYSA-N
XLogP2.72
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate (CID 170491077) is tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate?
The InChIKey is FUAGFWRBSLOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-13(2,3)23-12(22)18-7-5-4-6-9-10(14(15,16)17)19-8-20-11(9)21/h4,6,8H,5,7H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate?
tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate has a molecular weight of 333.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170491077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).