tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

C20H22F3N5O2 — CID 18516966

IUPACtert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(NC(F)(F)F)ncc2C#N)cc1
InChIInChI=1S/C20H22F3N5O2/c1-18(2,3)30-17(29)28-19(4,5)14-8-6-12(7-9-14)15-13(10-24)11-25-16(26-15)27-20(21,22)23/h6-9,11H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyPXIYZEKDMKEMEU-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (PubChem CID 18516966) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
PubChem CID18516966
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Nametert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(NC(F)(F)F)ncc2C#N)cc1
InChIInChI=1S/C20H22F3N5O2/c1-18(2,3)30-17(29)28-19(4,5)14-8-6-12(7-9-14)15-13(10-24)11-25-16(26-15)27-20(21,22)23/h6-9,11H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyPXIYZEKDMKEMEU-UHFFFAOYSA-N
XLogP4.71
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate (CID 18516966) is tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2nc(NC(F)(F)F)ncc2C#N)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is PXIYZEKDMKEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-18(2,3)30-17(29)28-19(4,5)14-8-6-12(7-9-14)15-13(10-24)11-25-16(26-15)27-20(21,22)23/h6-9,11H,1-5H3,(H,28,29)(H,25,26,27).
What are the key properties of tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 421.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[5-cyano-2-(trifluoromethylamino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 18516966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).