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

C22H24N10O5 — CID 3643742

IUPAC2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1c(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N10O5/c1-29-10-12-30(13-11-29)22-26-20(24-16-6-8-17(9-7-16)31(33)34)25-21(27-22)28-23-14-15-4-3-5-18(32(35)36)19(15)37-2/h3-9,14H,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySTZJNLISKVMHRU-UHFFFAOYSA-N
MW508.50 g/mol
LogP2.64
Rot. Bonds9

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

2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3643742) has the molecular formula C22H24N10O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3643742
Molecular FormulaC22H24N10O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1c(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H24N10O5/c1-29-10-12-30(13-11-29)22-26-20(24-16-6-8-17(9-7-16)31(33)34)25-21(27-22)28-23-14-15-4-3-5-18(32(35)36)19(15)37-2/h3-9,14H,10-13H2,1-2H3,(H2,24,25,26,27,28)
InChIKeySTZJNLISKVMHRU-UHFFFAOYSA-N
XLogP2.64
TPSA177.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 3643742) is 2-N-[(2-methoxy-3-nitrophenyl)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-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is COc1c(C=NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is STZJNLISKVMHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O5/c1-29-10-12-30(13-11-29)22-26-20(24-16-6-8-17(9-7-16)31(33)34)25-21(27-22)28-23-14-15-4-3-5-18(32(35)36)19(15)37-2/h3-9,14H,10-13H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 508.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3643742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).