4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine

C19H24ClFN4O3 — CID 11452618

IUPAC4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2cc(F)c(OC)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H24ClFN4O3/c1-5-7-8-24(6-2)16-9-12(3)22-19(18(16)25(26)27)23-15-11-14(21)17(28-4)10-13(15)20/h9-11H,5-8H2,1-4H3,(H,22,23)
InChIKeySYPIISFUZFBWIN-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.47
Rot. Bonds9

About 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine

4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine (PubChem CID 11452618) has the molecular formula C19H24ClFN4O3 and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
PubChem CID11452618
Molecular FormulaC19H24ClFN4O3
Molecular Weight410.88 g/mol
Exact Mass410.15
IUPAC Name4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine
SMILESCCCCN(CC)c1cc(C)nc(Nc2cc(F)c(OC)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H24ClFN4O3/c1-5-7-8-24(6-2)16-9-12(3)22-19(18(16)25(26)27)23-15-11-14(21)17(28-4)10-13(15)20/h9-11H,5-8H2,1-4H3,(H,22,23)
InChIKeySYPIISFUZFBWIN-UHFFFAOYSA-N
XLogP5.47
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine (CID 11452618) is 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine is CCCCN(CC)c1cc(C)nc(Nc2cc(F)c(OC)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
The InChIKey is SYPIISFUZFBWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O3/c1-5-7-8-24(6-2)16-9-12(3)22-19(18(16)25(26)27)23-15-11-14(21)17(28-4)10-13(15)20/h9-11H,5-8H2,1-4H3,(H,22,23).
What are the key properties of 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine?
4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine has a molecular weight of 410.88 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-(2-chloro-5-fluoro-4-methoxyphenyl)-4-N-ethyl-6-methyl-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 11452618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).