tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate

C21H24F3N5O2 — CID 70316083

IUPACtert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N5O2/c1-13(2)12-29(28-19(30)31-20(3,4)5)18-16(11-26-17(10-25)27-18)14-6-8-15(9-7-14)21(22,23)24/h6-9,11,13H,12H2,1-5H3,(H,28,30)
InChIKeyGAXPSXZJQHJHEQ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate

tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (PubChem CID 70316083) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
PubChem CID70316083
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Nametert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
SMILESCC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3N5O2/c1-13(2)12-29(28-19(30)31-20(3,4)5)18-16(11-26-17(10-25)27-18)14-6-8-15(9-7-14)21(22,23)24/h6-9,11,13H,12H2,1-5H3,(H,28,30)
InChIKeyGAXPSXZJQHJHEQ-UHFFFAOYSA-N
XLogP4.94
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]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-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate (CID 70316083) is tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is CC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
The InChIKey is GAXPSXZJQHJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-13(2)12-29(28-19(30)31-20(3,4)5)18-16(11-26-17(10-25)27-18)14-6-8-15(9-7-14)21(22,23)24/h6-9,11,13H,12H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate?
tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate has a molecular weight of 435.45 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyano-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate is sourced from PubChem (CID 70316083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).