tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate

C20H26FN3O2 — CID 134191804

IUPACtert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
SMILESCCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C)nc2)C(F)=CC1
InChIInChI=1S/C20H26FN3O2/c1-6-14-7-8-18(21)17(16-11-22-13(2)23-12-16)9-15(14)10-24-19(25)26-20(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,25)
InChIKeyZIKFGFNOEULKGH-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate

tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate (PubChem CID 134191804) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
PubChem CID134191804
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Nametert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
SMILESCCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C)nc2)C(F)=CC1
InChIInChI=1S/C20H26FN3O2/c1-6-14-7-8-18(21)17(16-11-22-13(2)23-12-16)9-15(14)10-24-19(25)26-20(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,25)
InChIKeyZIKFGFNOEULKGH-UHFFFAOYSA-N
XLogP4.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate (CID 134191804) is tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate is CCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C)nc2)C(F)=CC1.
What is the InChIKey of tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The InChIKey is ZIKFGFNOEULKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-6-14-7-8-18(21)17(16-11-22-13(2)23-12-16)9-15(14)10-24-19(25)26-20(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate has a molecular weight of 359.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohepta-1,4,6-trien-1-yl]methyl]carbamate is sourced from PubChem (CID 134191804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).