tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

C20H24F3N7O2 — CID 153364009

IUPACtert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N7O2/c1-19(2,3)32-18(31)26-9-13-6-5-12(7-15(13)20(21,22)23)16-27-11-28-17(30-16)29-14(8-24)10-25-4/h5-8,10-11H,9,24H2,1-4H3,(H,26,31)(H,27,28,29,30)/b14-8+,25-10+
InChIKeySJMHWCOACWDMLC-SRJVGCRPSA-N
MW451.45 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 153364009) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID153364009
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Nametert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESC/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C20H24F3N7O2/c1-19(2,3)32-18(31)26-9-13-6-5-12(7-15(13)20(21,22)23)16-27-11-28-17(30-16)29-14(8-24)10-25-4/h5-8,10-11H,9,24H2,1-4H3,(H,26,31)(H,27,28,29,30)/b14-8+,25-10+
InChIKeySJMHWCOACWDMLC-SRJVGCRPSA-N
XLogP3.49
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-chlorophenyl]methyl]carbamate
CID 153363911
tert-butyl N-[[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 167534054
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[[2-(2,2-difluoroethyl)-4-[4-[(2-methyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]carbamate;ethane
CID 153364001
1-amino-5-[4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-2-methylphenyl]-2-(tert-butyliminomethyl)pent-1-en-3-one
CID 167571376
tert-butyl N-[3-[5-[4-[3-chloro-5-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propyl]carbamate
CID 59475705
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
(2S)-3-[[3-amino-2-[[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]pyrimidin-2-yl]amino]prop-2-enylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167673042
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 153364009) is tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is C/N=C/C(=C\N)Nc1ncnc(-c2ccc(CNC(=O)OC(C)(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is SJMHWCOACWDMLC-SRJVGCRPSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-19(2,3)32-18(31)26-9-13-6-5-12(7-15(13)20(21,22)23)16-27-11-28-17(30-16)29-14(8-24)10-25-4/h5-8,10-11H,9,24H2,1-4H3,(H,26,31)(H,27,28,29,30)/b14-8+,25-10+.
What are the key properties of tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 451.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-1,3,5-triazin-2-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 153364009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).