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

C21H18ClF3N8O3 — CID 5253501

IUPAC2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Cl)c(C=NNc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H18ClF3N8O3/c22-17-5-4-16(33(34)35)10-13(17)12-26-31-19-28-18(29-20(30-19)32-6-8-36-9-7-32)27-15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12H,6-9H2,(H2,27,28,29,30,31)
InChIKeyCGIOZJRCSSVMKW-UHFFFAOYSA-N
MW522.88 g/mol
LogP4.48
Rot. Bonds7

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

2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 5253501) has the molecular formula C21H18ClF3N8O3 and a molecular weight of 522.88 g/mol. Its IUPAC name is 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID5253501
Molecular FormulaC21H18ClF3N8O3
Molecular Weight522.88 g/mol
Exact Mass522.11
IUPAC Name2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Cl)c(C=NNc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H18ClF3N8O3/c22-17-5-4-16(33(34)35)10-13(17)12-26-31-19-28-18(29-20(30-19)32-6-8-36-9-7-32)27-15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12H,6-9H2,(H2,27,28,29,30,31)
InChIKeyCGIOZJRCSSVMKW-UHFFFAOYSA-N
XLogP4.48
TPSA130.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.88
LogP ≤ 54.48
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)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484465
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
2-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 171979596
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048
4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136772688
2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 75611620
4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 4989417
2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135479392
2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 5240501
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
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-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135416266

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 5253501) is 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Cl)c(C=NNc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CGIOZJRCSSVMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N8O3/c22-17-5-4-16(33(34)35)10-13(17)12-26-31-19-28-18(29-20(30-19)32-6-8-36-9-7-32)27-15-3-1-2-14(11-15)21(23,24)25/h1-5,10-12H,6-9H2,(H2,27,28,29,30,31).
What are the key properties of 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 522.88 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5253501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).