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

C22H19FN4O4 — CID 170789196

IUPAC2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C22H19FN4O4/c23-14-10-26(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/h1-7,9,14,24H,8,10-12H2,(H,28,29)
InChIKeyQBXSPERJNPURFI-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.00
Rot. Bonds6

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

2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid (PubChem CID 170789196) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
PubChem CID170789196
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O
InChIInChI=1S/C22H19FN4O4/c23-14-10-26(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/h1-7,9,14,24H,8,10-12H2,(H,28,29)
InChIKeyQBXSPERJNPURFI-UHFFFAOYSA-N
XLogP3.00
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid (CID 170789196) is 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid is O=C(O)Cn1c(N2CC(F)C2)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.
What is the InChIKey of 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
The InChIKey is QBXSPERJNPURFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-14-10-26(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/h1-7,9,14,24H,8,10-12H2,(H,28,29).
What are the key properties of 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid?
2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid has a molecular weight of 422.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 170789196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).