tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate

C14H21FN4O3 — CID 146251725

IUPACtert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(F)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-5-4-18(8-10(15)9-19)12-16-6-11(20)7-17-12/h6-7,10,20H,4-5,8-9H2,1-3H3
InChIKeyBVYDIMZLCGWJOP-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.58
Rot. Bonds1

About tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 146251725) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID146251725
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(F)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-5-4-18(8-10(15)9-19)12-16-6-11(20)7-17-12/h6-7,10,20H,4-5,8-9H2,1-3H3
InChIKeyBVYDIMZLCGWJOP-UHFFFAOYSA-N
XLogP1.58
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 146251725) is tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(O)cn2)CC(F)C1.
What is the InChIKey of tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is BVYDIMZLCGWJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-5-4-18(8-10(15)9-19)12-16-6-11(20)7-17-12/h6-7,10,20H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 146251725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).