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

C26H21N5O4 — CID 58933928

IUPACmethyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C26H21N5O4/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyLTBMQKCURBPMAK-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.99
Rot. Bonds6

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

methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (PubChem CID 58933928) 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-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
PubChem CID58933928
Molecular FormulaC26H21N5O4
Molecular Weight467.49 g/mol
Exact Mass467.16
IUPAC Namemethyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C26H21N5O4/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17/h2-14H,15-16H2,1H3,(H,28,29,30)
InChIKeyLTBMQKCURBPMAK-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-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate (CID 58933928) is methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.
What is the InChIKey of methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is LTBMQKCURBPMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4/c1-34-25(33)19-5-2-6-20(12-19)29-26-28-11-9-21(30-26)18-7-8-23-22(13-18)31(24(32)16-35-23)15-17-4-3-10-27-14-17/h2-14H,15-16H2,1H3,(H,28,29,30).
What are the key properties of methyl 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[3-oxo-4-(pyridin-3-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-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 58933928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).