4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine

C20H27ClN4O2 — CID 72697560

IUPAC4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
SMILESCC(C)(C)CC(C)(C)Nc1nc(Cl)cc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27ClN4O2/c1-19(2,3)13-20(4,5)24-18-17(25(26)27)15(11-16(21)23-18)22-12-14-9-7-6-8-10-14/h6-11H,12-13H2,1-5H3,(H2,22,23,24)
InChIKeySSBOYIASTLAMQK-UHFFFAOYSA-N
MW390.92 g/mol
LogP5.88
Rot. Bonds7

About 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine

4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine (PubChem CID 72697560) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
PubChem CID72697560
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine
SMILESCC(C)(C)CC(C)(C)Nc1nc(Cl)cc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H27ClN4O2/c1-19(2,3)13-20(4,5)24-18-17(25(26)27)15(11-16(21)23-18)22-12-14-9-7-6-8-10-14/h6-11H,12-13H2,1-5H3,(H2,22,23,24)
InChIKeySSBOYIASTLAMQK-UHFFFAOYSA-N
XLogP5.88
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.92
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine (CID 72697560) is 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine is CC(C)(C)CC(C)(C)Nc1nc(Cl)cc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine?
The InChIKey is SSBOYIASTLAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-19(2,3)13-20(4,5)24-18-17(25(26)27)15(11-16(21)23-18)22-12-14-9-7-6-8-10-14/h6-11H,12-13H2,1-5H3,(H2,22,23,24).
What are the key properties of 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine?
4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine has a molecular weight of 390.92 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-chloro-3-nitro-2-N-(2,4,4-trimethylpentan-2-yl)pyridine-2,4-diamine is sourced from PubChem (CID 72697560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).