tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate

C13H17F3N4O2 — CID 169468191

IUPACtert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)18-6-4-5-8-7-19-10(17)20-9(8)13(14,15)16/h4-5,7H,6H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyYGRXFROLOOTINE-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate

tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate (PubChem CID 169468191) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
PubChem CID169468191
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Nametert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)18-6-4-5-8-7-19-10(17)20-9(8)13(14,15)16/h4-5,7H,6H2,1-3H3,(H,18,21)(H2,17,19,20)
InChIKeyYGRXFROLOOTINE-UHFFFAOYSA-N
XLogP2.62
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate (CID 169468191) is tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cnc(N)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
The InChIKey is YGRXFROLOOTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-12(2,3)22-11(21)18-6-4-5-8-7-19-10(17)20-9(8)13(14,15)16/h4-5,7H,6H2,1-3H3,(H,18,21)(H2,17,19,20).
What are the key properties of tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate?
tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate has a molecular weight of 318.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).