4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile

C19H21Cl2N5O2 — CID 11223952

IUPAC4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile
SMILESCCCCN(CC)c1cc(C)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H21Cl2N5O2/c1-4-6-7-25(5-2)16-8-12(3)23-19(18(16)26(27)28)24-17-14(20)9-13(11-22)10-15(17)21/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKeyKQZWEWCJBQUUHL-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.85
Rot. Bonds8

About 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile

4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile (PubChem CID 11223952) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile
PubChem CID11223952
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Name4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile
SMILESCCCCN(CC)c1cc(C)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H21Cl2N5O2/c1-4-6-7-25(5-2)16-8-12(3)23-19(18(16)26(27)28)24-17-14(20)9-13(11-22)10-15(17)21/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKeyKQZWEWCJBQUUHL-UHFFFAOYSA-N
XLogP5.85
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.85
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-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile 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-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile?
The IUPAC name of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile (CID 11223952) is 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile.
What is the SMILES notation for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile?
The canonical SMILES for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile is CCCCN(CC)c1cc(C)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile?
The InChIKey is KQZWEWCJBQUUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-4-6-7-25(5-2)16-8-12(3)23-19(18(16)26(27)28)24-17-14(20)9-13(11-22)10-15(17)21/h8-10H,4-7H2,1-3H3,(H,23,24).
What are the key properties of 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile?
4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile has a molecular weight of 422.32 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[butyl(ethyl)amino]-6-methyl-3-nitro-2-pyridinyl]amino]-3,5-dichlorobenzonitrile is sourced from PubChem (CID 11223952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).