4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine

C22H22N8O3 — CID 170921654

IUPAC4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(/N=N/C=CCc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H22N8O3/c31-30(32)19-10-8-18(9-11-19)24-20-25-21(27-22(26-20)29-13-15-33-16-14-29)28-23-12-4-7-17-5-2-1-3-6-17/h1-6,8-12H,7,13-16H2,(H,24,25,26,27)/b12-4?,28-23+
InChIKeyKYKPMVXJIUJCAR-DRUWVJMBSA-N
MW446.47 g/mol
LogP4.20
Rot. Bonds8

About 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine

4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine (PubChem CID 170921654) has the molecular formula C22H22N8O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
PubChem CID170921654
Molecular FormulaC22H22N8O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(/N=N/C=CCc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C22H22N8O3/c31-30(32)19-10-8-18(9-11-19)24-20-25-21(27-22(26-20)29-13-15-33-16-14-29)28-23-12-4-7-17-5-2-1-3-6-17/h1-6,8-12H,7,13-16H2,(H,24,25,26,27)/b12-4?,28-23+
InChIKeyKYKPMVXJIUJCAR-DRUWVJMBSA-N
XLogP4.20
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
4-morpholin-4-yl-6-[(6-nitro-1,3-benzodioxol-5-yl)methyldiazenyl]-N-phenyl-1,3,5-triazin-2-amine
CID 123399322
2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 171979304
2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135416266
4-morpholin-4-yl-N-phenyl-6-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3,5-triazin-2-amine
CID 170922711
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
6-morpholin-4-yl-2-N,4-N-bis(4-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 10074710
(2S,3Z)-3-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]propane-1,2-diol
CID 5441896
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
4-[[4-(4-methylpiperazin-1-yl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-phenyl-1,3,5-triazin-2-amine
CID 123946294
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine (CID 170921654) is 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine is O=[N+]([O-])c1ccc(Nc2nc(/N=N/C=CCc3ccccc3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine?
The InChIKey is KYKPMVXJIUJCAR-DRUWVJMBSA-N. The full InChI is InChI=1S/C22H22N8O3/c31-30(32)19-10-8-18(9-11-19)24-20-25-21(27-22(26-20)29-13-15-33-16-14-29)28-23-12-4-7-17-5-2-1-3-6-17/h1-6,8-12H,7,13-16H2,(H,24,25,26,27)/b12-4?,28-23+.
What are the key properties of 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine?
4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine has a molecular weight of 446.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-(4-nitrophenyl)-6-(3-phenylprop-1-enyldiazenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 170921654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).