ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate

C36H28N4O7 — CID 22102766

IUPACethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Oc2nc(Oc3cc(C#N)ccc3Oc3ccccc3)nc3c2NC(=O)C(Cc2ccccc2)O3)c1
InChIInChI=1S/C36H28N4O7/c1-3-43-35(42)25-16-22(2)17-27(20-25)45-33-31-34(46-30(32(41)38-31)18-23-10-6-4-7-11-23)40-36(39-33)47-29-19-24(21-37)14-15-28(29)44-26-12-8-5-9-13-26/h4-17,19-20,30H,3,18H2,1-2H3,(H,38,41)
InChIKeyLKYIFHNIVRQDJO-UHFFFAOYSA-N
MW628.64 g/mol
LogP7.15
Rot. Bonds10

About ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate

ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate (PubChem CID 22102766) has the molecular formula C36H28N4O7 and a molecular weight of 628.64 g/mol. Its IUPAC name is ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate
PubChem CID22102766
Molecular FormulaC36H28N4O7
Molecular Weight628.64 g/mol
Exact Mass628.20
IUPAC Nameethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(Oc2nc(Oc3cc(C#N)ccc3Oc3ccccc3)nc3c2NC(=O)C(Cc2ccccc2)O3)c1
InChIInChI=1S/C36H28N4O7/c1-3-43-35(42)25-16-22(2)17-27(20-25)45-33-31-34(46-30(32(41)38-31)18-23-10-6-4-7-11-23)40-36(39-33)47-29-19-24(21-37)14-15-28(29)44-26-12-8-5-9-13-26/h4-17,19-20,30H,3,18H2,1-2H3,(H,38,41)
InChIKeyLKYIFHNIVRQDJO-UHFFFAOYSA-N
XLogP7.15
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[7-butan-2-yl-2-(5-cyano-2-ethoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-(dimethylcarbamoyl)benzoic acid
CID 22102910
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
CID 71228351
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
[4-(5-cyano-2-methylphenoxy)-2-phenylpyrimidin-5-yl] ethyl carbonate
CID 69385160
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
4-[4-[[(5R)-2,4-dioxo-1,3-oxazolidin-5-yl]methyl]-3-ethylphenoxy]-3-methylbenzonitrile
CID 70976414
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea
CID 141042225
3-[[7-benzyl-2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-oxo-7,8-dihydro-5H-pteridin-4-yl]oxy]-N,N-dimethylbenzamide
CID 135430987

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate?
The IUPAC name of ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate (CID 22102766) is ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate.
What is the SMILES notation for ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate?
The canonical SMILES for ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate is CCOC(=O)c1cc(C)cc(Oc2nc(Oc3cc(C#N)ccc3Oc3ccccc3)nc3c2NC(=O)C(Cc2ccccc2)O3)c1.
What is the InChIKey of ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate?
The InChIKey is LKYIFHNIVRQDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O7/c1-3-43-35(42)25-16-22(2)17-27(20-25)45-33-31-34(46-30(32(41)38-31)18-23-10-6-4-7-11-23)40-36(39-33)47-29-19-24(21-37)14-15-28(29)44-26-12-8-5-9-13-26/h4-17,19-20,30H,3,18H2,1-2H3,(H,38,41).
What are the key properties of ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate?
ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate has a molecular weight of 628.64 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-benzyl-2-(5-cyano-2-phenoxyphenoxy)-6-oxo-5H-pyrimido[4,5-b][1,4]oxazin-4-yl]oxy]-5-methylbenzoate is sourced from PubChem (CID 22102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).