1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine

C26H29N9O2 — CID 90880187

IUPAC1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine
SMILESCc1cccc(C/N=N/c2cc(N3CCOCC3)nc(OCC/N=C(\NC#N)Nc3ccccc3)n2)c1
InChIInChI=1S/C26H29N9O2/c1-20-6-5-7-21(16-20)18-30-34-23-17-24(35-11-14-36-15-12-35)33-26(32-23)37-13-10-28-25(29-19-27)31-22-8-3-2-4-9-22/h2-9,16-17H,10-15,18H2,1H3,(H2,28,29,31)/b34-30+
InChIKeyPZYJQLWSKJFFDJ-VBMGMRCRSA-N
MW499.58 g/mol
LogP3.82
Rot. Bonds9

About 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine

1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine (PubChem CID 90880187) has the molecular formula C26H29N9O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine
PubChem CID90880187
Molecular FormulaC26H29N9O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine
SMILESCc1cccc(C/N=N/c2cc(N3CCOCC3)nc(OCC/N=C(\NC#N)Nc3ccccc3)n2)c1
InChIInChI=1S/C26H29N9O2/c1-20-6-5-7-21(16-20)18-30-34-23-17-24(35-11-14-36-15-12-35)33-26(32-23)37-13-10-28-25(29-19-27)31-22-8-3-2-4-9-22/h2-9,16-17H,10-15,18H2,1H3,(H2,28,29,31)/b34-30+
InChIKeyPZYJQLWSKJFFDJ-VBMGMRCRSA-N
XLogP3.82
TPSA132.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl N-(4-methylphenyl)carbamate
CID 91376685
(2,6-dimorpholin-4-ylpyrimidin-4-yl)-[(3-methylphenyl)methyl]diazene
CID 91896224
4-[[6-[(3-methylphenyl)methyldiazenyl]-4-morpholin-4-yl-2-pyridinyl]oxy]butanenitrile
CID 91056793
3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]propyl N-(4-nitrophenyl)carbamate
CID 90751088
[4-[2-(2,3-dimethoxyphenyl)ethoxy]-6-morpholin-4-yl-2-pyridinyl]-[(3-methylphenyl)methyl]diazene
CID 91396544
(3-methylphenyl)methyl-[4-morpholin-4-yl-6-(2-pyrazin-2-ylethoxy)-2-pyridinyl]diazene
CID 91221280
3-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-yl-2-pyridinyl]propan-1-ol
CID 91061886
[6-[2-(1H-indol-3-yl)ethoxy]-4-morpholin-4-yl-2-pyridinyl]-[(3-methylphenyl)methyl]diazene
CID 91022452
[2-[2-(2,3-dimethoxyphenyl)ethoxy]-6-morpholin-4-yl-4-pyridinyl]-[(3-methylphenyl)methyl]diazene
CID 91383917
3-[2-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-4-yl]propylboronic acid
CID 91101589
[6-[2-(4-ethyl-3-methylidenepiperazin-1-yl)ethoxy]-4-morpholin-4-yl-2-pyridinyl]-[(3-methylphenyl)methyl]diazene
CID 91248171
N,N-diethyl-4-[(3-methylphenyl)methyldiazenyl]-6-(2-morpholin-4-ylethoxy)-1,3,5-triazin-2-amine
CID 91298050

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine?
The IUPAC name of 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine (CID 90880187) is 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine.
What is the SMILES notation for 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine?
The canonical SMILES for 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine is Cc1cccc(C/N=N/c2cc(N3CCOCC3)nc(OCC/N=C(\NC#N)Nc3ccccc3)n2)c1.
What is the InChIKey of 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine?
The InChIKey is PZYJQLWSKJFFDJ-VBMGMRCRSA-N. The full InChI is InChI=1S/C26H29N9O2/c1-20-6-5-7-21(16-20)18-30-34-23-17-24(35-11-14-36-15-12-35)33-26(32-23)37-13-10-28-25(29-19-27)31-22-8-3-2-4-9-22/h2-9,16-17H,10-15,18H2,1H3,(H2,28,29,31)/b34-30+.
What are the key properties of 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine?
1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine has a molecular weight of 499.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[4-[(3-methylphenyl)methyldiazenyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]-3-phenylguanidine is sourced from PubChem (CID 90880187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).