4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine

C24H26N8O3 — CID 118351899

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C24H26N8O3/c1-30(2)9-10-31(3)20-13-22(35-4)19(12-21(20)32(33)34)28-24-27-15-26-23(29-24)17-11-16-7-5-6-8-18(16)25-14-17/h5-8,11-15H,9-10H2,1-4H3,(H,26,27,28,29)
InChIKeyOMLZFZPFMRBWQU-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.74
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine (PubChem CID 118351899) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine
PubChem CID118351899
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C24H26N8O3/c1-30(2)9-10-31(3)20-13-22(35-4)19(12-21(20)32(33)34)28-24-27-15-26-23(29-24)17-11-16-7-5-6-8-18(16)25-14-17/h5-8,11-15H,9-10H2,1-4H3,(H,26,27,28,29)
InChIKeyOMLZFZPFMRBWQU-UHFFFAOYSA-N
XLogP3.74
TPSA122.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine (CID 118351899) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(-c2cnc3ccccc3c2)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine?
The InChIKey is OMLZFZPFMRBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-30(2)9-10-31(3)20-13-22(35-4)19(12-21(20)32(33)34)28-24-27-15-26-23(29-24)17-11-16-7-5-6-8-18(16)25-14-17/h5-8,11-15H,9-10H2,1-4H3,(H,26,27,28,29).
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine has a molecular weight of 474.53 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-(4-quinolin-3-yl-1,3,5-triazin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 118351899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).