[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea

C26H18N6O5 — CID 141042225

IUPAC[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea
SMILESN#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc3c2NC=CO3)c1
InChIInChI=1S/C26H18N6O5/c27-15-16-11-20(35-18-6-2-1-3-7-18)14-21(12-16)36-24-22-23(34-10-9-29-22)31-26(32-24)37-19-8-4-5-17(13-19)30-25(28)33/h1-14,29H,(H3,28,30,33)
InChIKeyYSAHDMRYHZPKEN-UHFFFAOYSA-N
MW494.47 g/mol
LogP5.49
Rot. Bonds7

About [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea

[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea (PubChem CID 141042225) has the molecular formula C26H18N6O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea
PubChem CID141042225
Molecular FormulaC26H18N6O5
Molecular Weight494.47 g/mol
Exact Mass494.13
IUPAC Name[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea
SMILESN#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc3c2NC=CO3)c1
InChIInChI=1S/C26H18N6O5/c27-15-16-11-20(35-18-6-2-1-3-7-18)14-21(12-16)36-24-22-23(34-10-9-29-22)31-26(32-24)37-19-8-4-5-17(13-19)30-25(28)33/h1-14,29H,(H3,28,30,33)
InChIKeyYSAHDMRYHZPKEN-UHFFFAOYSA-N
XLogP5.49
TPSA153.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea?
The IUPAC name of [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea (CID 141042225) is [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea.
What is the SMILES notation for [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea?
The canonical SMILES for [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea is N#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc3c2NC=CO3)c1.
What is the InChIKey of [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea?
The InChIKey is YSAHDMRYHZPKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O5/c27-15-16-11-20(35-18-6-2-1-3-7-18)14-21(12-16)36-24-22-23(34-10-9-29-22)31-26(32-24)37-19-8-4-5-17(13-19)30-25(28)33/h1-14,29H,(H3,28,30,33).
What are the key properties of [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea?
[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea has a molecular weight of 494.47 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea is sourced from PubChem (CID 141042225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).