tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate

C23H29FN4O4 — CID 146512261

IUPACtert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H29FN4O4/c1-23(2,3)32-22(29)26-15-17(14-24)16-31-19-6-4-18(5-7-19)21-25-9-8-20(27-21)28-10-12-30-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,29)/b17-14+
InChIKeyIZIBFQJPDQDVCZ-SAPNQHFASA-N
MW444.51 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate (PubChem CID 146512261) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
PubChem CID146512261
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nametert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H29FN4O4/c1-23(2,3)32-22(29)26-15-17(14-24)16-31-19-6-4-18(5-7-19)21-25-9-8-20(27-21)28-10-12-30-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,29)/b17-14+
InChIKeyIZIBFQJPDQDVCZ-SAPNQHFASA-N
XLogP3.74
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate (CID 146512261) is tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(-c2nccc(N3CCOCC3)n2)cc1.
What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
The InChIKey is IZIBFQJPDQDVCZ-SAPNQHFASA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-23(2,3)32-22(29)26-15-17(14-24)16-31-19-6-4-18(5-7-19)21-25-9-8-20(27-21)28-10-12-30-13-11-28/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,29)/b17-14+.
What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate has a molecular weight of 444.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 146512261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).