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

C25H20N6O3 — CID 58933922

IUPAC3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C25H20N6O3/c26-24(33)18-4-1-5-19(11-18)29-25-28-10-8-20(30-25)17-6-7-22-21(12-17)31(23(32)15-34-22)14-16-3-2-9-27-13-16/h1-13H,14-15H2,(H2,26,33)(H,28,29,30)
InChIKeyNWSQXUZUWMMMKP-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.31
Rot. Bonds6

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

3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 58933922) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID58933922
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1
InChIInChI=1S/C25H20N6O3/c26-24(33)18-4-1-5-19(11-18)29-25-28-10-8-20(30-25)17-6-7-22-21(12-17)31(23(32)15-34-22)14-16-3-2-9-27-13-16/h1-13H,14-15H2,(H2,26,33)(H,28,29,30)
InChIKeyNWSQXUZUWMMMKP-UHFFFAOYSA-N
XLogP3.31
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide (CID 58933922) is 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)N(Cc3cccnc3)C(=O)CO4)n2)c1.
What is the InChIKey of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is NWSQXUZUWMMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c26-24(33)18-4-1-5-19(11-18)29-25-28-10-8-20(30-25)17-6-7-22-21(12-17)31(23(32)15-34-22)14-16-3-2-9-27-13-16/h1-13H,14-15H2,(H2,26,33)(H,28,29,30).
What are the key properties of 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide?
3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 452.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-oxo-4-(pyridin-3-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58933922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).