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

C22H23N9O4 — CID 6244483

IUPAC6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3[N+](=O)[O-])nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H23N9O4/c32-30(33)18-11-9-17(10-12-18)24-20-25-21(27-22(26-20)29-13-5-1-2-6-14-29)28-23-15-16-7-3-4-8-19(16)31(34)35/h3-4,7-12,15H,1-2,5-6,13-14H2,(H2,24,25,26,27,28)/b23-15-
InChIKeyTZDMVCWPFBSAHD-HAHDFKILSA-N
MW477.49 g/mol
LogP4.26
Rot. Bonds8

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

6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 6244483) has the molecular formula C22H23N9O4 and a molecular weight of 477.49 g/mol. Its IUPAC name is 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID6244483
Molecular FormulaC22H23N9O4
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Name6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3[N+](=O)[O-])nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C22H23N9O4/c32-30(33)18-11-9-17(10-12-18)24-20-25-21(27-22(26-20)29-13-5-1-2-6-14-29)28-23-15-16-7-3-4-8-19(16)31(34)35/h3-4,7-12,15H,1-2,5-6,13-14H2,(H2,24,25,26,27,28)/b23-15-
InChIKeyTZDMVCWPFBSAHD-HAHDFKILSA-N
XLogP4.26
TPSA164.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[(Z)-(2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6104081
2-[(E)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135479251
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-(1H-indol-3-ylmethylideneamino)-4-N-(4-nitrophenyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 136832231
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
4-chloro-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479383
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
2-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6266225

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 6244483) is 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccccc3[N+](=O)[O-])nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is TZDMVCWPFBSAHD-HAHDFKILSA-N. The full InChI is InChI=1S/C22H23N9O4/c32-30(33)18-11-9-17(10-12-18)24-20-25-21(27-22(26-20)29-13-5-1-2-6-14-29)28-23-15-16-7-3-4-8-19(16)31(34)35/h3-4,7-12,15H,1-2,5-6,13-14H2,(H2,24,25,26,27,28)/b23-15-.
What are the key properties of 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 477.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-4-N-(4-nitrophenyl)-2-N-[(Z)-(2-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6244483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).