tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate

C18H26F3N7O2 — CID 174069444

IUPACtert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCC(=NC(F)(F)F)C(=CN)c1cc(N2CC(N(C)C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C18H26F3N7O2/c1-10(26-18(19,20)21)12(7-22)13-6-14(25-15(23)24-13)28-8-11(9-28)27(5)16(29)30-17(2,3)4/h6-7,11H,8-9,22H2,1-5H3,(H2,23,24,25)
InChIKeyXAAHDLDCXLUQFP-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 174069444) has the molecular formula C18H26F3N7O2 and a molecular weight of 429.45 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate
PubChem CID174069444
Molecular FormulaC18H26F3N7O2
Molecular Weight429.45 g/mol
Exact Mass429.21
IUPAC Nametert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCC(=NC(F)(F)F)C(=CN)c1cc(N2CC(N(C)C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C18H26F3N7O2/c1-10(26-18(19,20)21)12(7-22)13-6-14(25-15(23)24-13)28-8-11(9-28)27(5)16(29)30-17(2,3)4/h6-7,11H,8-9,22H2,1-5H3,(H2,23,24,25)
InChIKeyXAAHDLDCXLUQFP-UHFFFAOYSA-N
XLogP2.39
TPSA122.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate 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-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate (CID 174069444) is tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate is CC(=NC(F)(F)F)C(=CN)c1cc(N2CC(N(C)C(=O)OC(C)(C)C)C2)nc(N)n1.
What is the InChIKey of tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is XAAHDLDCXLUQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N7O2/c1-10(26-18(19,20)21)12(7-22)13-6-14(25-15(23)24-13)28-8-11(9-28)27(5)16(29)30-17(2,3)4/h6-7,11H,8-9,22H2,1-5H3,(H2,23,24,25).
What are the key properties of tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 429.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-6-[1-amino-3-(trifluoromethylimino)but-1-en-2-yl]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 174069444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).