2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

C21H22ClN9O2 — CID 6229210

IUPAC2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(N/N=C\c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H22ClN9O2/c1-29-9-11-30(12-10-29)21-26-19(24-17-5-7-18(8-6-17)31(32)33)25-20(27-21)28-23-14-15-3-2-4-16(22)13-15/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14-
InChIKeyNMXXHQBFGGZPAO-UCQKPKSFSA-N
MW467.92 g/mol
LogP3.37
Rot. Bonds7

About 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 6229210) has the molecular formula C21H22ClN9O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID6229210
Molecular FormulaC21H22ClN9O2
Molecular Weight467.92 g/mol
Exact Mass467.16
IUPAC Name2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(N/N=C\c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H22ClN9O2/c1-29-9-11-30(12-10-29)21-26-19(24-17-5-7-18(8-6-17)31(32)33)25-20(27-21)28-23-14-15-3-2-4-16(22)13-15/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14-
InChIKeyNMXXHQBFGGZPAO-UCQKPKSFSA-N
XLogP3.37
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 53.37
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

6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 6244483
2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 138469737
2-N-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6104081
4-N-(2-methylphenyl)-6-morpholin-4-yl-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 4218459

Frequently Asked Questions

What is the IUPAC name of 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 6229210) is 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is CN1CCN(c2nc(N/N=C\c3cccc(Cl)c3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NMXXHQBFGGZPAO-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H22ClN9O2/c1-29-9-11-30(12-10-29)21-26-19(24-17-5-7-18(8-6-17)31(32)33)25-20(27-21)28-23-14-15-3-2-4-16(22)13-15/h2-8,13-14H,9-12H2,1H3,(H2,24,25,26,27,28)/b23-14-.
What are the key properties of 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 467.92 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6229210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).