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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Related Compounds

US10131664, Example 25
CID 118152105
US10131664, Example 28
CID 118152155
ethyl N-(4-tert-butyl-5-phenylpyrimidin-2-yl)carbamate
CID 12450619
tert-butyl N-[[4-[6-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]carbamate
CID 172437226
Tert-butyl 2,2,2-trifluoro-1-(4-(4-phenylpyrimidin-2-ylamino)phenyl)ethylcarbamate
CID 68774457
methyl N-[2-[2-phenyl-4-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamate
CID 11727100
tert-butyl N-[3-(2-chloropyrimidin-4-yl)phenyl]carbamate
CID 135006608
4-[1-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]ethyl]benzonitrile
CID 42960326
4-[4-(1-Tert-butoxycarbonylamino-1-methylethyl)-3-fluorophenyl]-2,5-dichloropyrimidine
CID 18183242
4-[4-(1-Acetamido-1-methylethyl)phenyl]-5-cyano-n-4-fluorophenylpyrimidine-2-amine
CID 18516847
tert-butyl N-[2-[4-[5-cyano-2-(3,4-difluoroanilino)pyrimidin-4-yl]phenyl]propan-2-yl]carbamate
CID 18516851
4-[4-(2-Aminopropan-2-yl)phenyl]-2-(3,5-difluoroanilino)pyrimidine-5-carbonitrile
CID 18516859

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).