tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

C18H26FN5O4 — CID 138612627

IUPACtert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC1(C)CN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)C(=O)N1
InChIInChI=1S/C18H26FN5O4/c1-17(2,3)28-16(26)22-7-12(6-19)10-27-13-8-20-14(21-9-13)24-11-18(4,5)23-15(24)25/h6,8-9H,7,10-11H2,1-5H3,(H,22,26)(H,23,25)/b12-6+
InChIKeyHHKXKKNYWMWLSL-WUXMJOGZSA-N
MW395.44 g/mol
LogP2.54
Rot. Bonds6

About tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 138612627) has the molecular formula C18H26FN5O4 and a molecular weight of 395.44 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID138612627
Molecular FormulaC18H26FN5O4
Molecular Weight395.44 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC1(C)CN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)C(=O)N1
InChIInChI=1S/C18H26FN5O4/c1-17(2,3)28-16(26)22-7-12(6-19)10-27-13-8-20-14(21-9-13)24-11-18(4,5)23-15(24)25/h6,8-9H,7,10-11H2,1-5H3,(H,22,26)(H,23,25)/b12-6+
InChIKeyHHKXKKNYWMWLSL-WUXMJOGZSA-N
XLogP2.54
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate (CID 138612627) is tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is CC1(C)CN(c2ncc(OC/C(=C/F)CNC(=O)OC(C)(C)C)cn2)C(=O)N1.
What is the InChIKey of tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is HHKXKKNYWMWLSL-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H26FN5O4/c1-17(2,3)28-16(26)22-7-12(6-19)10-27-13-8-20-14(21-9-13)24-11-18(4,5)23-15(24)25/h6,8-9H,7,10-11H2,1-5H3,(H,22,26)(H,23,25)/b12-6+.
What are the key properties of tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 395.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[[2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)pyrimidin-5-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 138612627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).