tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate

C17H18N2O4 — CID 156729051

IUPACtert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
SMILESCc1ncc(-c2cccc(=O)c(OC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H18N2O4/c1-11-18-9-13(10-19-11)12-6-5-7-14(20)15(8-12)22-16(21)23-17(2,3)4/h5-10H,1-4H3
InChIKeyQGUDTANJSNQVBD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate

tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate (PubChem CID 156729051) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
PubChem CID156729051
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nametert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate
SMILESCc1ncc(-c2cccc(=O)c(OC(=O)OC(C)(C)C)c2)cn1
InChIInChI=1S/C17H18N2O4/c1-11-18-9-13(10-19-11)12-6-5-7-14(20)15(8-12)22-16(21)23-17(2,3)4/h5-10H,1-4H3
InChIKeyQGUDTANJSNQVBD-UHFFFAOYSA-N
XLogP3.13
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate?
The IUPAC name of tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate (CID 156729051) is tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate is Cc1ncc(-c2cccc(=O)c(OC(=O)OC(C)(C)C)c2)cn1.
What is the InChIKey of tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate?
The InChIKey is QGUDTANJSNQVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-18-9-13(10-19-11)12-6-5-7-14(20)15(8-12)22-16(21)23-17(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate?
tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate has a molecular weight of 314.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(2-methylpyrimidin-5-yl)-7-oxocyclohepta-1,3,5-trien-1-yl] carbonate is sourced from PubChem (CID 156729051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).