4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C21H22N8O3 — CID 4218459

IUPAC4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(NN=Cc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H22N8O3/c1-15-5-2-3-8-18(15)23-19-24-20(26-21(25-19)28-9-11-32-12-10-28)27-22-14-16-6-4-7-17(13-16)29(30)31/h2-8,13-14H,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyLEVQXSTYMPKXPD-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.11
Rot. Bonds7

About 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 4218459) has the molecular formula C21H22N8O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID4218459
Molecular FormulaC21H22N8O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(NN=Cc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H22N8O3/c1-15-5-2-3-8-18(15)23-19-24-20(26-21(25-19)28-9-11-32-12-10-28)27-22-14-16-6-4-7-17(13-16)29(30)31/h2-8,13-14H,9-12H2,1H3,(H2,23,24,25,26,27)
InChIKeyLEVQXSTYMPKXPD-UHFFFAOYSA-N
XLogP3.11
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
[3-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 124529711
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
1-[(Z)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 135419750
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
4,6-dimorpholin-4-yl-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazin-2-amine
CID 6244076
2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135531729
4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 4989417
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
2-[[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3098991

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 4218459) is 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(NN=Cc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is LEVQXSTYMPKXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O3/c1-15-5-2-3-8-18(15)23-19-24-20(26-21(25-19)28-9-11-32-12-10-28)27-22-14-16-6-4-7-17(13-16)29(30)31/h2-8,13-14H,9-12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 434.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).