tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid

C48H46F2N8O8 — CID 175993589

IUPACtert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.O=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H27FN4O4.C22H19FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22;23-14-10-26(11-14)22-25-9-17(21(30)27(22)12-20(28)29)24-8-13-5-6-19-16(7-13)15-3-1-2-4-18(15)31-19/h4-10,12,17,28H,11,13-15H2,1-3H3;1-7,9,14,24H,8,10-12H2,(H,28,29)
InChIKeyXLASERLGZFMIBM-UHFFFAOYSA-N
MW900.94 g/mol
LogP7.25
Rot. Bonds12

About tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid

tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 175993589) has the molecular formula C48H46F2N8O8 and a molecular weight of 900.94 g/mol. Its IUPAC name is tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID175993589
Molecular FormulaC48H46F2N8O8
Molecular Weight900.94 g/mol
Exact Mass900.34
IUPAC Nametert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.O=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C26H27FN4O4.C22H19FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22;23-14-10-26(11-14)22-25-9-17(21(30)27(22)12-20(28)29)24-8-13-5-6-19-16(7-13)15-3-1-2-4-18(15)31-19/h4-10,12,17,28H,11,13-15H2,1-3H3;1-7,9,14,24H,8,10-12H2,(H,28,29)
InChIKeyXLASERLGZFMIBM-UHFFFAOYSA-N
XLogP7.25
TPSA190.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.94
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid (CID 175993589) is tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid is CC(C)(C)OC(=O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.O=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is XLASERLGZFMIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4.C22H19FN4O4/c1-26(2,3)35-23(32)15-31-24(33)20(12-29-25(31)30-13-17(27)14-30)28-11-16-8-9-22-19(10-16)18-6-4-5-7-21(18)34-22;23-14-10-26(11-14)22-25-9-17(21(30)27(22)12-20(28)29)24-8-13-5-6-19-16(7-13)15-3-1-2-4-18(15)31-19/h4-10,12,17,28H,11,13-15H2,1-3H3;1-7,9,14,24H,8,10-12H2,(H,28,29).
What are the key properties of tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 900.94 g/mol, XLogP of 7.25, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 175993589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).