methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate

C26H21N5O4 — CID 10434743

IUPACmethyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)c1
InChIInChI=1S/C26H21N5O4/c1-34-25(33)18-5-4-7-19(13-18)29-26-28-12-10-21(30-26)17-8-9-23-22(14-17)31(24(32)16-35-23)15-20-6-2-3-11-27-20/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyJUCUUNTVBGBAPQ-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.99
Rot. Bonds6

About methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 10434743) has the molecular formula C26H21N5O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
PubChem CID10434743
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Namemethyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)c1
InChIInChI=1S/C26H21N5O4/c1-34-25(33)18-5-4-7-19(13-18)29-26-28-12-10-21(30-26)17-8-9-23-22(14-17)31(24(32)16-35-23)15-20-6-2-3-11-27-20/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyJUCUUNTVBGBAPQ-UHFFFAOYSA-N
XLogP3.99
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (CID 10434743) is methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3ccccn3)C(=O)CO4)n2)c1.
What is the InChIKey of methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is JUCUUNTVBGBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-34-25(33)18-5-4-7-19(13-18)29-26-28-12-10-21(30-26)17-8-9-23-22(14-17)31(24(32)16-35-23)15-20-6-2-3-11-27-20/h2-14H,15-16H2,1H3,(H,28,29,30).
What are the key properties of methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 467.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-oxo-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 10434743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).